REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qzz_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 5 G C 0.000 174.896 174.900 -0.007 0.000 0.946 5 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 6 M N 1.530 121.123 119.600 -0.011 0.000 2.568 6 M HA 0.262 4.739 4.480 -0.005 0.000 0.226 6 M C 0.265 176.570 176.300 0.008 0.000 1.148 6 M CA 0.324 55.625 55.300 0.001 0.000 1.007 6 M CB -0.015 32.584 32.600 -0.001 0.000 1.651 6 M HN -0.023 nan 8.290 nan 0.000 0.488 7 K N 1.843 122.239 120.400 -0.007 0.000 2.401 7 K HA 0.182 4.499 4.320 -0.005 0.000 0.278 7 K C 0.042 176.712 176.600 0.115 0.000 1.018 7 K CA 0.157 56.443 56.287 -0.002 0.000 0.981 7 K CB 0.747 33.184 32.500 -0.104 0.000 0.933 7 K HN 0.073 nan 8.250 nan 0.000 0.477 8 S N 2.793 118.627 115.700 0.223 0.000 2.549 8 S HA 0.046 4.513 4.470 -0.005 0.000 0.286 8 S C 0.159 174.893 174.600 0.223 0.000 1.314 8 S CA -0.124 58.189 58.200 0.189 0.000 1.062 8 S CB 0.462 63.745 63.200 0.138 0.000 0.865 8 S HN 0.227 nan 8.310 nan 0.000 0.498 9 K N 2.480 122.966 120.400 0.142 0.000 2.234 9 K HA 0.420 4.737 4.320 -0.005 0.000 0.282 9 K C -0.571 176.101 176.600 0.119 0.000 1.039 9 K CA -0.024 56.364 56.287 0.170 0.000 0.928 9 K CB 0.676 33.289 32.500 0.188 0.000 1.039 9 K HN 0.490 nan 8.250 nan 0.000 0.470 10 I N 3.971 124.617 120.570 0.127 0.000 2.433 10 I HA 0.236 4.403 4.170 -0.005 0.000 0.292 10 I C -0.929 175.257 176.117 0.115 0.000 1.001 10 I CA -1.207 60.130 61.300 0.060 0.000 1.119 10 I CB 1.463 39.432 38.000 -0.051 0.000 1.289 10 I HN 0.333 nan 8.210 nan 0.000 0.438 11 L N 8.314 129.572 121.223 0.058 0.000 2.305 11 L HA 0.614 4.951 4.340 -0.005 0.000 0.284 11 L C -0.916 175.932 176.870 -0.038 0.000 1.013 11 L CA -0.050 54.787 54.840 -0.006 0.000 0.819 11 L CB 1.053 43.047 42.059 -0.107 0.000 1.227 11 L HN 0.396 nan 8.230 nan 0.000 0.417 12 I N 5.403 125.917 120.570 -0.094 0.000 2.389 12 I HA 0.337 4.504 4.170 -0.005 0.000 0.288 12 I C -0.929 175.125 176.117 -0.105 0.000 0.999 12 I CA -0.404 60.877 61.300 -0.033 0.000 1.129 12 I CB 1.306 39.290 38.000 -0.026 0.000 1.288 12 I HN 0.438 nan 8.210 nan 0.000 0.444 13 F N 3.184 123.229 119.950 0.158 0.000 2.404 13 F HA 0.509 5.035 4.527 -0.001 0.000 0.339 13 F C 1.294 177.196 175.800 0.170 0.000 1.105 13 F CA -0.119 57.995 58.000 0.190 0.000 1.087 13 F CB 1.672 40.762 39.000 0.151 0.000 1.143 13 F HN 0.713 nan 8.300 nan 0.000 0.491 14 G N 1.825 110.827 108.800 0.336 0.000 2.147 14 G HA2 -0.262 3.696 3.960 -0.005 0.000 0.244 14 G HA3 -0.262 3.696 3.960 -0.005 0.000 0.244 14 G C 1.255 176.252 174.900 0.162 0.000 1.005 14 G CA 0.291 45.530 45.100 0.232 0.000 0.713 14 G HN 1.192 nan 8.290 nan 0.000 0.515 15 G N -0.030 108.856 108.800 0.145 0.000 2.479 15 G HA2 0.044 4.001 3.960 -0.005 0.000 0.220 15 G HA3 0.044 4.001 3.960 -0.005 0.000 0.220 15 G C 1.700 176.738 174.900 0.230 0.000 1.115 15 G CA 2.047 47.202 45.100 0.092 0.000 0.757 15 G HN 1.508 nan 8.290 nan 0.000 0.560 16 T N -1.648 113.059 114.554 0.254 0.000 3.129 16 T HA 0.397 4.745 4.350 -0.005 0.000 0.251 16 T C 1.379 176.144 174.700 0.108 0.000 1.117 16 T CA 0.312 62.537 62.100 0.208 0.000 1.034 16 T CB 0.379 69.296 68.868 0.082 0.000 0.968 16 T HN 0.255 nan 8.240 nan 0.000 0.526 17 G N -0.131 108.736 108.800 0.112 0.000 2.653 17 G HA2 0.308 4.265 3.960 -0.005 0.000 0.265 17 G HA3 0.308 4.265 3.960 -0.005 0.000 0.265 17 G C 0.275 175.232 174.900 0.095 0.000 1.237 17 G CA -0.510 44.655 45.100 0.109 0.000 0.946 17 G HN 0.202 nan 8.290 nan 0.000 0.522 18 Y N 0.089 120.422 120.300 0.054 0.000 2.128 18 Y HA -0.154 4.393 4.550 -0.005 0.000 0.284 18 Y C 2.405 178.356 175.900 0.084 0.000 1.154 18 Y CA 2.224 60.376 58.100 0.086 0.000 1.149 18 Y CB -0.012 38.546 38.460 0.164 0.000 0.976 18 Y HN 0.278 nan 8.280 nan 0.000 0.505 19 I N -0.226 120.384 120.570 0.066 0.000 3.265 19 I HA 0.161 4.328 4.170 -0.005 0.000 0.282 19 I C 2.367 178.398 176.117 -0.143 0.000 1.207 19 I CA 1.180 62.406 61.300 -0.123 0.000 1.449 19 I CB -0.620 37.287 38.000 -0.155 0.000 1.121 19 I HN 0.225 nan 8.210 nan 0.000 0.442 20 G N 1.097 109.850 108.800 -0.078 0.000 2.442 20 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.219 20 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.219 20 G C 1.331 176.165 174.900 -0.110 0.000 1.141 20 G CA 1.163 46.217 45.100 -0.077 0.000 0.763 20 G HN 0.635 nan 8.290 nan 0.000 0.554 21 N N -0.523 118.108 118.700 -0.115 0.000 2.289 21 N HA -0.152 4.585 4.740 -0.005 0.000 0.184 21 N C 1.777 177.100 175.510 -0.312 0.000 1.016 21 N CA 1.461 54.450 53.050 -0.102 0.000 0.872 21 N CB -0.512 37.932 38.487 -0.072 0.000 0.973 21 N HN 0.380 nan 8.380 nan 0.000 0.433 22 H N -0.565 118.404 119.070 -0.168 0.000 2.502 22 H HA 0.159 4.712 4.556 -0.005 0.000 0.283 22 H C 1.596 176.814 175.328 -0.183 0.000 1.015 22 H CA 0.956 56.885 56.048 -0.197 0.000 1.298 22 H CB 0.075 29.673 29.762 -0.273 0.000 1.411 22 H HN 0.408 nan 8.280 nan 0.000 0.556 23 M N -0.338 119.198 119.600 -0.106 0.000 2.287 23 M HA -0.078 4.399 4.480 -0.005 0.000 0.266 23 M C 2.414 178.618 176.300 -0.160 0.000 1.079 23 M CA 0.611 55.845 55.300 -0.110 0.000 1.146 23 M CB 0.168 32.698 32.600 -0.116 0.000 1.374 23 M HN -0.038 nan 8.290 nan 0.000 0.435 24 V N 0.874 120.627 119.914 -0.267 0.000 2.295 24 V HA -0.274 3.844 4.120 -0.005 0.000 0.246 24 V C 2.155 178.041 176.094 -0.346 0.000 1.049 24 V CA 1.853 63.898 62.300 -0.425 0.000 1.024 24 V CB -0.652 30.612 31.823 -0.932 0.000 0.648 24 V HN 0.434 nan 8.190 nan 0.000 0.447 25 K N 0.235 120.468 120.400 -0.278 0.000 2.097 25 K HA -0.080 4.237 4.320 -0.005 0.000 0.206 25 K C 2.230 178.768 176.600 -0.103 0.000 1.049 25 K CA 1.399 57.594 56.287 -0.153 0.000 0.933 25 K CB -0.630 31.823 32.500 -0.079 0.000 0.717 25 K HN 0.547 nan 8.250 nan 0.000 0.442 26 G N 0.290 109.036 108.800 -0.092 0.000 2.408 26 G HA2 -0.250 3.708 3.960 -0.005 0.000 0.217 26 G HA3 -0.250 3.708 3.960 -0.005 0.000 0.217 26 G C 1.538 176.406 174.900 -0.053 0.000 1.150 26 G CA 0.848 45.905 45.100 -0.071 0.000 0.776 26 G HN 0.268 nan 8.290 nan 0.000 0.542 27 S N -0.054 115.608 115.700 -0.063 0.000 2.356 27 S HA -0.004 4.464 4.470 -0.005 0.000 0.223 27 S C 2.430 177.044 174.600 0.022 0.000 1.032 27 S CA 0.998 59.194 58.200 -0.008 0.000 1.005 27 S CB -0.259 62.900 63.200 -0.068 0.000 0.867 27 S HN 0.329 nan 8.310 nan 0.000 0.449 28 L N 1.190 122.380 121.223 -0.055 0.000 2.093 28 L HA -0.048 4.290 4.340 -0.005 0.000 0.208 28 L C 2.652 179.490 176.870 -0.053 0.000 1.085 28 L CA 1.470 56.274 54.840 -0.060 0.000 0.755 28 L CB -0.461 41.543 42.059 -0.092 0.000 0.904 28 L HN 0.328 nan 8.230 nan 0.000 0.435 29 K N 0.836 121.204 120.400 -0.055 0.000 2.147 29 K HA -0.148 4.169 4.320 -0.005 0.000 0.205 29 K C 1.872 178.431 176.600 -0.069 0.000 1.049 29 K CA 1.199 57.450 56.287 -0.059 0.000 0.936 29 K CB -0.008 32.456 32.500 -0.060 0.000 0.722 29 K HN 0.291 nan 8.250 nan 0.000 0.446 30 L N -0.061 121.129 121.223 -0.054 0.000 2.599 30 L HA 0.115 4.452 4.340 -0.005 0.000 0.230 30 L C 0.979 177.740 176.870 -0.181 0.000 1.141 30 L CA 0.493 55.283 54.840 -0.083 0.000 0.877 30 L CB 0.182 42.249 42.059 0.014 0.000 1.009 30 L HN 0.578 nan 8.230 nan 0.000 0.447 31 G N -0.806 107.912 108.800 -0.137 0.000 2.143 31 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.249 31 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.249 31 G C 0.161 174.940 174.900 -0.201 0.000 0.981 31 G CA -0.383 44.615 45.100 -0.169 0.000 0.665 31 G HN 0.403 nan 8.290 nan 0.000 0.528 32 H N 0.729 119.764 119.070 -0.058 0.000 2.548 32 H HA 0.314 4.868 4.556 -0.004 0.000 0.331 32 H C -2.250 173.047 175.328 -0.052 0.000 1.093 32 H CA -1.460 54.562 56.048 -0.043 0.000 1.367 32 H CB 1.260 31.000 29.762 -0.035 0.000 1.455 32 H HN 0.090 nan 8.280 nan 0.000 0.519 33 P HA 0.034 nan 4.420 nan 0.000 0.267 33 P C -0.572 176.726 177.300 -0.003 0.000 1.205 33 P CA 0.283 63.382 63.100 -0.002 0.000 0.765 33 P CB 0.596 32.327 31.700 0.052 0.000 0.828 34 T N 3.592 118.061 114.554 -0.142 0.000 2.840 34 T HA 0.393 4.740 4.350 -0.005 0.000 0.287 34 T C -0.819 173.737 174.700 -0.241 0.000 0.991 34 T CA -0.281 61.749 62.100 -0.117 0.000 0.964 34 T CB 0.265 69.057 68.868 -0.128 0.000 0.954 34 T HN 0.117 nan 8.240 nan 0.000 0.438 35 Y N 1.474 121.734 120.300 -0.068 0.000 2.330 35 Y HA 0.558 5.105 4.550 -0.004 0.000 0.336 35 Y C 0.069 175.914 175.900 -0.092 0.000 1.036 35 Y CA -0.968 57.094 58.100 -0.062 0.000 1.125 35 Y CB 1.350 39.777 38.460 -0.054 0.000 1.194 35 Y HN 0.310 nan 8.280 nan 0.000 0.469 36 V N 5.196 125.145 119.914 0.059 0.000 2.378 36 V HA 0.213 4.331 4.120 -0.005 0.000 0.288 36 V C -0.739 175.399 176.094 0.073 0.000 1.016 36 V CA -0.991 61.328 62.300 0.031 0.000 0.840 36 V CB 0.906 32.758 31.823 0.049 0.000 0.994 36 V HN 0.544 nan 8.190 nan 0.000 0.431 37 F N 4.045 123.905 119.950 -0.151 0.000 2.410 37 F HA 0.658 5.181 4.527 -0.007 0.000 0.348 37 F C 0.433 176.245 175.800 0.020 0.000 1.106 37 F CA 0.510 58.442 58.000 -0.115 0.000 1.163 37 F CB 1.429 40.221 39.000 -0.346 0.000 1.129 37 F HN 0.525 nan 8.300 nan 0.000 0.516 38 T N 5.895 120.248 114.554 -0.335 0.000 2.923 38 T HA 0.444 4.791 4.350 -0.005 0.000 0.311 38 T C -0.623 173.925 174.700 -0.253 0.000 1.183 38 T CA -0.824 61.188 62.100 -0.147 0.000 1.020 38 T CB 0.928 69.765 68.868 -0.052 0.000 1.165 38 T HN 0.686 nan 8.240 nan 0.000 0.482 39 R N 3.444 123.889 120.500 -0.090 0.000 2.643 39 R HA 0.224 4.561 4.340 -0.005 0.000 0.270 39 R C -1.657 174.597 176.300 -0.077 0.000 1.061 39 R CA -1.335 54.724 56.100 -0.069 0.000 1.107 39 R CB 0.416 30.723 30.300 0.012 0.000 0.999 39 R HN 0.450 nan 8.270 nan 0.000 0.460 40 P HA -0.154 nan 4.420 nan 0.000 0.218 40 P C 0.258 177.538 177.300 -0.033 0.000 1.149 40 P CA 1.196 64.264 63.100 -0.054 0.000 0.817 40 P CB 0.153 31.831 31.700 -0.037 0.000 0.785 41 N N -1.665 117.024 118.700 -0.019 0.000 2.270 41 N HA 0.012 4.749 4.740 -0.005 0.000 0.198 41 N C 0.246 175.750 175.510 -0.011 0.000 1.117 41 N CA 0.079 53.122 53.050 -0.011 0.000 0.845 41 N CB -0.428 38.060 38.487 0.001 0.000 0.980 41 N HN -0.090 nan 8.380 nan 0.000 0.486 42 S N 0.783 116.473 115.700 -0.016 0.000 2.563 42 S HA 0.035 4.502 4.470 -0.005 0.000 0.284 42 S C 1.238 175.823 174.600 -0.025 0.000 1.331 42 S CA 0.040 58.231 58.200 -0.014 0.000 1.047 42 S CB 0.454 63.643 63.200 -0.018 0.000 0.859 42 S HN 0.488 nan 8.310 nan 0.000 0.514 43 S N 3.055 118.741 115.700 -0.023 0.000 2.556 43 S HA 0.233 4.700 4.470 -0.005 0.000 0.216 43 S C 0.560 175.130 174.600 -0.050 0.000 0.970 43 S CA -0.368 57.814 58.200 -0.031 0.000 0.912 43 S CB 0.015 63.202 63.200 -0.022 0.000 0.790 43 S HN 0.639 nan 8.310 nan 0.000 0.504 44 K N 3.024 123.388 120.400 -0.060 0.000 2.968 44 K HA 0.095 4.413 4.320 -0.005 0.000 0.249 44 K C 1.536 178.055 176.600 -0.135 0.000 1.062 44 K CA 0.601 56.827 56.287 -0.102 0.000 1.215 44 K CB -0.827 31.611 32.500 -0.103 0.000 1.097 44 K HN 0.727 nan 8.250 nan 0.000 0.462 45 T N -1.983 112.510 114.554 -0.102 0.000 2.720 45 T HA -0.210 4.137 4.350 -0.005 0.000 0.268 45 T C 2.106 176.729 174.700 -0.127 0.000 1.037 45 T CA 2.164 64.203 62.100 -0.101 0.000 1.144 45 T CB -0.513 68.312 68.868 -0.070 0.000 0.864 45 T HN 0.356 nan 8.240 nan 0.000 0.444 46 T N 0.368 114.846 114.554 -0.128 0.000 2.904 46 T HA 0.070 4.417 4.350 -0.005 0.000 0.267 46 T C 1.891 176.466 174.700 -0.208 0.000 1.059 46 T CA 0.927 62.947 62.100 -0.135 0.000 1.137 46 T CB -0.638 68.167 68.868 -0.105 0.000 0.879 46 T HN 0.254 nan 8.240 nan 0.000 0.467 47 L N 0.725 121.776 121.223 -0.288 0.000 2.093 47 L HA 0.288 4.625 4.340 -0.005 0.000 0.208 47 L C 2.289 178.700 176.870 -0.765 0.000 1.085 47 L CA 1.318 55.852 54.840 -0.511 0.000 0.755 47 L CB -0.746 40.992 42.059 -0.535 0.000 0.904 47 L HN 0.272 nan 8.230 nan 0.000 0.435 48 L N -0.609 120.307 121.223 -0.511 0.000 2.083 48 L HA -0.205 4.133 4.340 -0.005 0.000 0.209 48 L C 2.193 178.955 176.870 -0.181 0.000 1.083 48 L CA 1.527 56.160 54.840 -0.345 0.000 0.752 48 L CB -0.641 41.323 42.059 -0.158 0.000 0.899 48 L HN 0.328 nan 8.230 nan 0.000 0.433 49 D N -0.126 120.176 120.400 -0.164 0.000 2.178 49 D HA -0.232 4.405 4.640 -0.005 0.000 0.202 49 D C 2.114 178.372 176.300 -0.070 0.000 0.974 49 D CA 0.986 54.931 54.000 -0.090 0.000 0.841 49 D CB 0.216 40.966 40.800 -0.083 0.000 0.953 49 D HN 0.288 nan 8.370 nan 0.000 0.478 50 E N -0.780 119.345 120.200 -0.125 0.000 2.047 50 E HA -0.169 4.178 4.350 -0.005 0.000 0.191 50 E C 2.045 178.702 176.600 0.095 0.000 0.987 50 E CA 0.730 57.098 56.400 -0.053 0.000 0.799 50 E CB -0.288 29.347 29.700 -0.108 0.000 0.752 50 E HN 0.415 nan 8.360 nan 0.000 0.449 51 F N 0.844 120.756 119.950 -0.064 0.000 2.091 51 F HA -0.274 4.250 4.527 -0.006 0.000 0.299 51 F C 2.865 178.625 175.800 -0.067 0.000 1.103 51 F CA 1.080 59.039 58.000 -0.069 0.000 1.228 51 F CB -0.268 38.690 39.000 -0.071 0.000 0.984 51 F HN 0.206 nan 8.300 nan 0.000 0.477 52 Q N 0.784 120.671 119.800 0.145 0.000 2.135 52 Q HA -0.220 4.118 4.340 -0.005 0.000 0.204 52 Q C 2.193 178.204 176.000 0.019 0.000 0.981 52 Q CA 2.275 58.107 55.803 0.048 0.000 0.856 52 Q CB -0.099 28.649 28.738 0.016 0.000 0.902 52 Q HN 0.390 nan 8.270 nan 0.000 0.425 53 S N -0.657 115.055 115.700 0.021 0.000 2.453 53 S HA -0.044 4.424 4.470 -0.005 0.000 0.231 53 S C 1.631 176.234 174.600 0.005 0.000 1.005 53 S CA 0.560 58.763 58.200 0.004 0.000 0.949 53 S CB -0.134 63.065 63.200 -0.002 0.000 0.774 53 S HN 0.438 nan 8.310 nan 0.000 0.510 54 L N 0.649 121.884 121.223 0.021 0.000 2.558 54 L HA 0.351 4.688 4.340 -0.005 0.000 0.225 54 L C 1.828 178.683 176.870 -0.025 0.000 1.128 54 L CA 0.464 55.306 54.840 0.003 0.000 0.868 54 L CB -0.221 41.850 42.059 0.020 0.000 1.006 54 L HN 0.623 nan 8.230 nan 0.000 0.454 55 G N -0.367 108.416 108.800 -0.028 0.000 2.192 55 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.193 55 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.193 55 G C 0.319 175.164 174.900 -0.091 0.000 0.999 55 G CA -0.171 44.895 45.100 -0.057 0.000 0.659 55 G HN 0.398 nan 8.290 nan 0.000 0.503 56 A N 0.053 122.827 122.820 -0.078 0.000 2.351 56 A HA 0.735 5.052 4.320 -0.005 0.000 0.257 56 A C 0.383 177.889 177.584 -0.130 0.000 1.087 56 A CA 0.003 51.965 52.037 -0.124 0.000 0.798 56 A CB 0.351 19.291 19.000 -0.100 0.000 1.033 56 A HN 0.743 nan 8.150 nan 0.000 0.488 57 I N 2.984 123.416 120.570 -0.231 0.000 2.312 57 I HA 0.182 4.349 4.170 -0.005 0.000 0.290 57 I C -0.565 175.508 176.117 -0.074 0.000 1.008 57 I CA -0.423 60.749 61.300 -0.213 0.000 1.226 57 I CB 0.917 38.623 38.000 -0.489 0.000 1.371 57 I HN 0.381 nan 8.210 nan 0.000 0.468 58 I N 7.583 128.145 120.570 -0.013 0.000 2.371 58 I HA 0.238 4.405 4.170 -0.005 0.000 0.290 58 I C 0.079 176.209 176.117 0.022 0.000 1.028 58 I CA -0.453 60.858 61.300 0.019 0.000 1.345 58 I CB 1.289 39.298 38.000 0.015 0.000 1.407 58 I HN 0.152 nan 8.210 nan 0.000 0.501 59 V N 7.393 127.316 119.914 0.015 0.000 2.376 59 V HA 0.317 4.434 4.120 -0.005 0.000 0.287 59 V C 0.224 176.174 176.094 -0.239 0.000 1.015 59 V CA -0.979 61.314 62.300 -0.012 0.000 0.834 59 V CB 1.474 33.385 31.823 0.147 0.000 1.001 59 V HN 0.614 nan 8.190 nan 0.000 0.428 60 K N 3.225 123.497 120.400 -0.214 0.000 2.172 60 K HA 0.797 5.114 4.320 -0.005 0.000 0.276 60 K C 0.376 176.753 176.600 -0.372 0.000 1.013 60 K CA -0.162 55.941 56.287 -0.308 0.000 0.913 60 K CB 1.898 34.306 32.500 -0.153 0.000 1.055 60 K HN 0.943 nan 8.250 nan 0.000 0.461 61 G N 1.413 109.890 108.800 -0.538 0.000 2.322 61 G HA2 0.132 4.089 3.960 -0.005 0.000 0.295 61 G HA3 0.132 4.089 3.960 -0.005 0.000 0.295 61 G C -1.672 173.170 174.900 -0.097 0.000 1.369 61 G CA -0.695 44.246 45.100 -0.263 0.000 0.821 61 G HN 0.362 nan 8.290 nan 0.000 0.536 62 E N -0.183 120.159 120.200 0.237 0.000 2.221 62 E HA 0.441 4.788 4.350 -0.005 0.000 0.268 62 E C 1.143 178.011 176.600 0.446 0.000 0.933 62 E CA -0.876 55.707 56.400 0.304 0.000 0.809 62 E CB 2.276 32.078 29.700 0.171 0.000 1.190 62 E HN 0.364 nan 8.360 nan 0.000 0.406 63 L N 0.709 122.143 121.223 0.352 0.000 2.275 63 L HA -0.148 4.189 4.340 -0.005 0.000 0.215 63 L C 1.033 177.979 176.870 0.127 0.000 1.119 63 L CA 0.831 55.784 54.840 0.189 0.000 0.790 63 L CB -0.100 42.022 42.059 0.104 0.000 0.919 63 L HN 0.336 nan 8.230 nan 0.000 0.443 64 D N 0.209 120.694 120.400 0.142 0.000 2.347 64 D HA -0.070 4.567 4.640 -0.005 0.000 0.215 64 D C 0.596 176.975 176.300 0.130 0.000 0.976 64 D CA 0.628 54.696 54.000 0.112 0.000 0.884 64 D CB 0.047 40.903 40.800 0.093 0.000 0.915 64 D HN 0.386 nan 8.370 nan 0.000 0.526 65 E N 0.339 120.634 120.200 0.160 0.000 1.972 65 E HA -0.009 4.338 4.350 -0.005 0.000 0.292 65 E C 0.777 177.457 176.600 0.134 0.000 1.193 65 E CA -0.154 56.338 56.400 0.152 0.000 1.228 65 E CB 0.325 30.133 29.700 0.181 0.000 1.167 65 E HN 0.260 nan 8.360 nan 0.000 0.479 66 H N 2.798 121.892 119.070 0.039 0.000 2.321 66 H HA -0.201 4.354 4.556 -0.002 0.000 0.295 66 H C 1.417 176.753 175.328 0.014 0.000 1.102 66 H CA 2.280 58.335 56.048 0.012 0.000 1.266 66 H CB 0.431 30.197 29.762 0.006 0.000 1.363 66 H HN 0.404 nan 8.280 nan 0.000 0.492 67 E N 0.124 120.284 120.200 -0.067 0.000 2.077 67 E HA -0.207 4.141 4.350 -0.005 0.000 0.193 67 E C 2.274 178.820 176.600 -0.091 0.000 0.989 67 E CA 1.108 57.437 56.400 -0.119 0.000 0.800 67 E CB -0.082 29.616 29.700 -0.004 0.000 0.746 67 E HN 0.501 nan 8.360 nan 0.000 0.452 68 K N 1.226 121.621 120.400 -0.008 0.000 2.057 68 K HA -0.158 4.159 4.320 -0.005 0.000 0.207 68 K C 2.198 178.801 176.600 0.005 0.000 1.049 68 K CA 0.964 57.275 56.287 0.040 0.000 0.931 68 K CB -0.069 32.513 32.500 0.137 0.000 0.714 68 K HN 0.072 nan 8.250 nan 0.000 0.440 69 L N 0.629 121.825 121.223 -0.044 0.000 2.046 69 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 69 L C 2.443 179.229 176.870 -0.140 0.000 1.077 69 L CA 0.922 55.700 54.840 -0.103 0.000 0.747 69 L CB -0.444 41.533 42.059 -0.136 0.000 0.896 69 L HN 0.053 nan 8.230 nan 0.000 0.432 70 V N -0.423 119.356 119.914 -0.226 0.000 2.295 70 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 70 V C 2.532 178.549 176.094 -0.128 0.000 1.049 70 V CA 1.618 63.792 62.300 -0.210 0.000 1.024 70 V CB -0.466 31.180 31.823 -0.293 0.000 0.648 70 V HN 0.424 nan 8.190 nan 0.000 0.447 71 E N -0.242 119.897 120.200 -0.102 0.000 2.153 71 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 71 E C 2.043 178.598 176.600 -0.076 0.000 0.988 71 E CA 0.942 57.301 56.400 -0.068 0.000 0.811 71 E CB -0.345 29.331 29.700 -0.040 0.000 0.746 71 E HN 0.477 nan 8.360 nan 0.000 0.466 72 L N 0.365 121.540 121.223 -0.080 0.000 2.072 72 L HA -0.067 4.270 4.340 -0.005 0.000 0.205 72 L C 2.098 178.869 176.870 -0.165 0.000 1.079 72 L CA 1.347 56.117 54.840 -0.118 0.000 0.752 72 L CB -0.376 41.640 42.059 -0.071 0.000 0.906 72 L HN 0.007 nan 8.230 nan 0.000 0.436 73 M N -0.496 119.031 119.600 -0.123 0.000 2.202 73 M HA -0.220 4.257 4.480 -0.005 0.000 0.262 73 M C 2.106 178.342 176.300 -0.106 0.000 1.063 73 M CA 1.513 56.747 55.300 -0.110 0.000 1.097 73 M CB -1.008 31.536 32.600 -0.094 0.000 1.382 73 M HN 0.270 nan 8.290 nan 0.000 0.413 74 K N 0.104 120.446 120.400 -0.097 0.000 2.362 74 K HA -0.109 4.208 4.320 -0.005 0.000 0.200 74 K C 1.587 178.137 176.600 -0.083 0.000 1.046 74 K CA 0.812 57.053 56.287 -0.075 0.000 0.952 74 K CB 0.042 32.505 32.500 -0.060 0.000 0.753 74 K HN 0.389 nan 8.250 nan 0.000 0.466 75 K N 0.527 120.846 120.400 -0.134 0.000 2.374 75 K HA 0.047 4.364 4.320 -0.005 0.000 0.196 75 K C 0.508 177.001 176.600 -0.178 0.000 1.023 75 K CA 0.084 56.280 56.287 -0.152 0.000 1.103 75 K CB 0.761 33.133 32.500 -0.214 0.000 0.848 75 K HN -0.002 nan 8.250 nan 0.000 0.528 76 V N -2.635 117.174 119.914 -0.174 0.000 3.158 76 V HA 0.370 4.487 4.120 -0.005 0.000 0.315 76 V C -0.225 175.846 176.094 -0.039 0.000 1.148 76 V CA -0.788 61.442 62.300 -0.116 0.000 1.042 76 V CB 2.031 33.753 31.823 -0.169 0.000 1.101 76 V HN -0.124 nan 8.190 nan 0.000 0.448 77 D N -0.092 120.310 120.400 0.002 0.000 2.514 77 D HA 0.250 4.887 4.640 -0.005 0.000 0.249 77 D C 0.131 176.451 176.300 0.033 0.000 1.036 77 D CA 0.842 54.854 54.000 0.019 0.000 0.911 77 D CB 1.574 42.396 40.800 0.036 0.000 1.145 77 D HN 0.394 nan 8.370 nan 0.000 0.495 78 V N 1.719 121.658 119.914 0.041 0.000 2.604 78 V HA 0.410 4.527 4.120 -0.005 0.000 0.305 78 V C -0.274 175.882 176.094 0.105 0.000 1.043 78 V CA -0.775 61.568 62.300 0.070 0.000 0.888 78 V CB 2.854 34.697 31.823 0.034 0.000 0.995 78 V HN -0.212 nan 8.190 nan 0.000 0.429 79 V N 5.733 125.767 119.914 0.200 0.000 2.487 79 V HA 0.572 4.689 4.120 -0.005 0.000 0.298 79 V C -0.509 175.851 176.094 0.443 0.000 1.028 79 V CA -0.364 62.114 62.300 0.298 0.000 0.860 79 V CB 1.817 33.808 31.823 0.281 0.000 0.991 79 V HN 0.692 nan 8.190 nan 0.000 0.427 80 I N 3.232 124.026 120.570 0.373 0.000 2.465 80 I HA 0.478 4.645 4.170 -0.005 0.000 0.291 80 I C -0.110 176.273 176.117 0.443 0.000 1.014 80 I CA -0.304 61.214 61.300 0.362 0.000 1.093 80 I CB 2.219 40.371 38.000 0.254 0.000 1.267 80 I HN 0.586 nan 8.210 nan 0.000 0.431 81 S N 4.467 120.434 115.700 0.444 0.000 2.456 81 S HA 0.692 5.159 4.470 -0.005 0.000 0.316 81 S C 0.154 174.996 174.600 0.403 0.000 1.089 81 S CA -0.358 58.103 58.200 0.434 0.000 1.101 81 S CB 1.268 64.687 63.200 0.366 0.000 0.995 81 S HN 0.715 nan 8.310 nan 0.000 0.468 82 A N 5.932 128.941 122.820 0.315 0.000 2.701 82 A HA 0.438 4.755 4.320 -0.005 0.000 0.297 82 A C 0.248 177.956 177.584 0.208 0.000 1.197 82 A CA -0.430 51.742 52.037 0.226 0.000 0.963 82 A CB -0.188 18.844 19.000 0.053 0.000 1.175 82 A HN 0.761 nan 8.150 nan 0.000 0.531 83 L N 0.125 121.483 121.223 0.226 0.000 2.473 83 L HA 0.393 4.731 4.340 -0.005 0.000 0.268 83 L C 1.093 178.046 176.870 0.138 0.000 1.215 83 L CA -0.342 54.607 54.840 0.180 0.000 0.823 83 L CB 0.734 42.895 42.059 0.170 0.000 1.099 83 L HN 0.413 nan 8.230 nan 0.000 0.483 84 A N 1.256 124.140 122.820 0.106 0.000 2.257 84 A HA 0.322 4.639 4.320 -0.005 0.000 0.289 84 A C 0.945 178.624 177.584 0.159 0.000 1.095 84 A CA -0.289 51.777 52.037 0.047 0.000 0.836 84 A CB 0.125 19.136 19.000 0.018 0.000 1.111 84 A HN 0.736 nan 8.150 nan 0.000 0.497 85 F N 0.077 120.069 119.950 0.070 0.000 2.087 85 F HA -0.189 4.335 4.527 -0.005 0.000 0.299 85 F C -0.377 175.482 175.800 0.098 0.000 1.100 85 F CA 2.017 60.081 58.000 0.106 0.000 1.226 85 F CB -1.009 38.093 39.000 0.171 0.000 0.983 85 F HN 0.400 nan 8.300 nan 0.000 0.479 86 P HA -0.159 nan 4.420 nan 0.000 0.225 86 P C 0.560 177.949 177.300 0.148 0.000 1.148 86 P CA 1.295 64.505 63.100 0.184 0.000 0.779 86 P CB 0.006 31.794 31.700 0.146 0.000 0.780 87 Q N -1.882 118.012 119.800 0.157 0.000 2.172 87 Q HA 0.235 4.573 4.340 -0.005 0.000 0.217 87 Q C 1.519 177.598 176.000 0.131 0.000 0.832 87 Q CA -0.118 55.764 55.803 0.132 0.000 1.010 87 Q CB -0.562 28.251 28.738 0.125 0.000 1.133 87 Q HN 0.225 nan 8.270 nan 0.000 0.489 88 I N -0.254 120.408 120.570 0.153 0.000 2.118 88 I HA -0.319 3.848 4.170 -0.005 0.000 0.241 88 I C 1.524 177.708 176.117 0.111 0.000 1.070 88 I CA 1.466 62.844 61.300 0.131 0.000 1.327 88 I CB -0.169 37.914 38.000 0.139 0.000 1.034 88 I HN 0.284 nan 8.210 nan 0.000 0.405 89 L N 0.041 121.352 121.223 0.148 0.000 2.478 89 L HA -0.115 4.223 4.340 -0.005 0.000 0.223 89 L C 1.643 178.661 176.870 0.246 0.000 1.140 89 L CA 0.552 55.543 54.840 0.253 0.000 0.842 89 L CB -0.600 41.586 42.059 0.213 0.000 0.953 89 L HN 0.268 nan 8.230 nan 0.000 0.452 90 D N 0.233 120.717 120.400 0.140 0.000 2.310 90 D HA -0.155 4.482 4.640 -0.005 0.000 0.212 90 D C 1.973 178.302 176.300 0.049 0.000 0.965 90 D CA 0.795 54.856 54.000 0.100 0.000 0.879 90 D CB 0.085 40.932 40.800 0.079 0.000 0.921 90 D HN 0.464 nan 8.370 nan 0.000 0.510 91 Q N -0.685 119.128 119.800 0.021 0.000 2.437 91 Q HA -0.084 4.253 4.340 -0.005 0.000 0.210 91 Q C 1.530 177.445 176.000 -0.142 0.000 0.972 91 Q CA 0.426 56.180 55.803 -0.081 0.000 0.903 91 Q CB -0.097 28.606 28.738 -0.058 0.000 0.967 91 Q HN 0.338 nan 8.270 nan 0.000 0.486 92 F N 0.952 120.885 119.950 -0.028 0.000 2.365 92 F HA -0.123 4.404 4.527 0.001 0.000 0.300 92 F C 1.915 177.673 175.800 -0.069 0.000 1.090 92 F CA 1.001 58.979 58.000 -0.037 0.000 1.408 92 F CB 0.193 39.178 39.000 -0.025 0.000 1.060 92 F HN -0.032 nan 8.300 nan 0.000 0.534 93 K N 0.061 120.497 120.400 0.060 0.000 2.103 93 K HA -0.065 4.252 4.320 -0.005 0.000 0.204 93 K C 1.936 178.470 176.600 -0.109 0.000 1.052 93 K CA 1.179 57.467 56.287 0.001 0.000 0.945 93 K CB -0.143 32.352 32.500 -0.008 0.000 0.722 93 K HN 0.265 nan 8.250 nan 0.000 0.443 94 I N 0.854 121.267 120.570 -0.263 0.000 2.202 94 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 94 I C 2.236 178.128 176.117 -0.374 0.000 1.091 94 I CA 0.638 61.664 61.300 -0.456 0.000 1.368 94 I CB -0.121 37.466 38.000 -0.688 0.000 1.058 94 I HN 0.083 nan 8.210 nan 0.000 0.410 95 L N 1.081 122.109 121.223 -0.324 0.000 2.083 95 L HA -0.225 4.112 4.340 -0.005 0.000 0.209 95 L C 2.355 179.151 176.870 -0.124 0.000 1.083 95 L CA 1.916 56.583 54.840 -0.289 0.000 0.752 95 L CB -0.652 41.283 42.059 -0.206 0.000 0.899 95 L HN 0.170 nan 8.230 nan 0.000 0.433 96 E N -0.405 119.780 120.200 -0.025 0.000 2.077 96 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 96 E C 2.120 178.768 176.600 0.078 0.000 0.989 96 E CA 1.445 57.875 56.400 0.050 0.000 0.800 96 E CB -0.281 29.459 29.700 0.067 0.000 0.746 96 E HN 0.541 nan 8.360 nan 0.000 0.452 97 A N 0.333 123.169 122.820 0.027 0.000 1.930 97 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 97 A C 2.296 179.828 177.584 -0.087 0.000 1.175 97 A CA 1.296 53.306 52.037 -0.045 0.000 0.627 97 A CB -0.615 18.310 19.000 -0.125 0.000 0.815 97 A HN 0.342 nan 8.150 nan 0.000 0.443 98 I N -0.419 120.066 120.570 -0.141 0.000 2.226 98 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 98 I C 2.457 178.527 176.117 -0.079 0.000 1.100 98 I CA 1.635 62.845 61.300 -0.150 0.000 1.374 98 I CB -0.281 37.552 38.000 -0.277 0.000 1.057 98 I HN 0.306 nan 8.210 nan 0.000 0.413 99 K N 0.265 120.633 120.400 -0.052 0.000 2.057 99 K HA -0.139 4.179 4.320 -0.005 0.000 0.207 99 K C 2.044 178.646 176.600 0.003 0.000 1.049 99 K CA 1.320 57.601 56.287 -0.010 0.000 0.931 99 K CB -0.206 32.301 32.500 0.012 0.000 0.714 99 K HN 0.166 nan 8.250 nan 0.000 0.440 100 V N 1.259 121.182 119.914 0.014 0.000 2.307 100 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 100 V C 2.358 178.445 176.094 -0.011 0.000 1.045 100 V CA 1.956 64.268 62.300 0.019 0.000 1.024 100 V CB -0.690 31.164 31.823 0.051 0.000 0.651 100 V HN 0.346 nan 8.190 nan 0.000 0.449 101 A N -0.299 122.500 122.820 -0.036 0.000 1.865 101 A HA 0.042 4.360 4.320 -0.005 0.000 0.217 101 A C 2.357 179.925 177.584 -0.027 0.000 1.191 101 A CA 2.370 54.381 52.037 -0.043 0.000 0.623 101 A CB -1.134 17.829 19.000 -0.062 0.000 0.826 101 A HN 1.339 nan 8.150 nan 0.000 0.444 102 G N -0.577 108.208 108.800 -0.024 0.000 2.212 102 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.266 102 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.266 102 G C 0.607 175.501 174.900 -0.010 0.000 0.978 102 G CA 0.986 46.079 45.100 -0.012 0.000 0.632 102 G HN 1.002 nan 8.290 nan 0.000 0.537 103 N N 0.166 118.856 118.700 -0.016 0.000 2.236 103 N HA 0.134 4.871 4.740 -0.005 0.000 0.196 103 N C 0.761 176.267 175.510 -0.006 0.000 1.114 103 N CA -0.132 52.911 53.050 -0.011 0.000 0.859 103 N CB 0.456 38.933 38.487 -0.016 0.000 0.982 103 N HN 0.301 nan 8.380 nan 0.000 0.493 104 I N 2.136 122.701 120.570 -0.008 0.000 2.683 104 I HA -0.011 4.156 4.170 -0.005 0.000 0.286 104 I C 1.301 177.435 176.117 0.027 0.000 1.175 104 I CA 0.208 61.512 61.300 0.007 0.000 1.429 104 I CB 0.753 38.752 38.000 -0.002 0.000 1.371 104 I HN 0.006 nan 8.210 nan 0.000 0.569 105 K N 5.007 125.428 120.400 0.035 0.000 2.352 105 K HA 0.151 4.469 4.320 -0.005 0.000 0.194 105 K C 0.517 177.146 176.600 0.047 0.000 1.038 105 K CA 0.178 56.485 56.287 0.034 0.000 1.023 105 K CB 0.246 32.762 32.500 0.027 0.000 0.840 105 K HN 0.451 nan 8.250 nan 0.000 0.519 106 R N -0.433 120.119 120.500 0.086 0.000 2.633 106 R HA 0.282 4.619 4.340 -0.005 0.000 0.255 106 R C -2.199 174.245 176.300 0.239 0.000 1.106 106 R CA -0.415 55.756 56.100 0.118 0.000 0.959 106 R CB 0.703 31.046 30.300 0.071 0.000 1.259 106 R HN 0.003 nan 8.270 nan 0.000 0.453 107 F N 5.302 125.299 119.950 0.079 0.000 2.518 107 F HA 0.621 5.144 4.527 -0.007 0.000 0.323 107 F C -1.577 174.309 175.800 0.143 0.000 1.129 107 F CA -1.203 56.860 58.000 0.105 0.000 0.920 107 F CB 1.178 40.234 39.000 0.093 0.000 1.160 107 F HN 0.368 nan 8.300 nan 0.000 0.440 108 L N 8.654 129.761 121.223 -0.192 0.000 2.316 108 L HA 0.494 4.832 4.340 -0.005 0.000 0.280 108 L C -2.178 174.335 176.870 -0.596 0.000 1.006 108 L CA -1.986 52.680 54.840 -0.291 0.000 0.836 108 L CB 1.230 43.308 42.059 0.031 0.000 1.221 108 L HN 0.404 nan 8.230 nan 0.000 0.418 109 P HA 0.064 nan 4.420 nan 0.000 0.274 109 P C -0.232 176.917 177.300 -0.251 0.000 1.256 109 P CA -0.552 62.191 63.100 -0.597 0.000 0.795 109 P CB 0.912 32.284 31.700 -0.546 0.000 1.038 110 S N 0.704 116.378 115.700 -0.044 0.000 3.900 110 S HA 0.075 4.542 4.470 -0.005 0.000 0.248 110 S C 0.418 175.018 174.600 0.001 0.000 1.310 110 S CA -0.311 57.973 58.200 0.139 0.000 0.915 110 S CB -1.387 61.947 63.200 0.223 0.000 1.588 110 S HN 0.223 nan 8.310 nan 0.000 0.472 111 D N 2.565 122.780 120.400 -0.309 0.000 2.589 111 D HA 0.183 4.821 4.640 -0.005 0.000 0.262 111 D C 0.332 176.586 176.300 -0.076 0.000 1.410 111 D CA 0.121 53.967 54.000 -0.256 0.000 1.044 111 D CB -0.419 40.139 40.800 -0.404 0.000 1.016 111 D HN 0.605 nan 8.370 nan 0.000 0.349 112 F N 0.304 120.278 119.950 0.039 0.000 3.067 112 F HA -0.143 4.381 4.527 -0.006 0.000 0.279 112 F C 0.967 176.816 175.800 0.082 0.000 0.945 112 F CA 0.248 58.321 58.000 0.122 0.000 0.948 112 F CB -1.417 37.751 39.000 0.280 0.000 0.898 112 F HN 0.266 nan 8.300 nan 0.000 0.746 113 G N -0.947 107.909 108.800 0.094 0.000 3.206 113 G HA2 0.517 4.474 3.960 -0.005 0.000 0.146 113 G HA3 0.517 4.474 3.960 -0.005 0.000 0.146 113 G C -0.260 174.662 174.900 0.037 0.000 1.214 113 G CA -0.019 45.106 45.100 0.043 0.000 1.297 113 G HN 0.672 nan 8.290 nan 0.000 0.659 114 V N -0.860 119.085 119.914 0.051 0.000 3.185 114 V HA 0.605 4.723 4.120 -0.005 0.000 0.305 114 V C 0.175 176.247 176.094 -0.037 0.000 1.090 114 V CA -0.474 61.846 62.300 0.034 0.000 1.107 114 V CB 1.604 33.465 31.823 0.063 0.000 1.061 114 V HN 0.485 nan 8.190 nan 0.000 0.480 115 E N 2.749 122.908 120.200 -0.068 0.000 1.924 115 E HA 0.079 4.427 4.350 -0.005 0.000 0.261 115 E C 1.336 177.819 176.600 -0.194 0.000 1.088 115 E CA -0.039 56.270 56.400 -0.152 0.000 0.909 115 E CB 0.561 30.116 29.700 -0.242 0.000 1.112 115 E HN 0.943 nan 8.360 nan 0.000 0.425 116 E N 2.617 122.698 120.200 -0.199 0.000 2.267 116 E HA -0.220 4.127 4.350 -0.005 0.000 0.197 116 E C -0.011 176.459 176.600 -0.216 0.000 0.998 116 E CA 0.897 57.160 56.400 -0.230 0.000 0.830 116 E CB 0.197 29.744 29.700 -0.256 0.000 0.751 116 E HN 0.269 nan 8.360 nan 0.000 0.491 117 D N 1.170 121.445 120.400 -0.208 0.000 2.349 117 D HA -0.010 4.627 4.640 -0.005 0.000 0.224 117 D C 1.482 177.684 176.300 -0.163 0.000 1.029 117 D CA 0.424 54.319 54.000 -0.174 0.000 0.879 117 D CB 0.107 40.816 40.800 -0.151 0.000 0.906 117 D HN 0.500 nan 8.370 nan 0.000 0.528 118 R N -0.001 120.379 120.500 -0.202 0.000 2.541 118 R HA 0.206 4.543 4.340 -0.005 0.000 0.332 118 R C 0.192 176.391 176.300 -0.169 0.000 0.951 118 R CA -0.223 55.755 56.100 -0.203 0.000 1.136 118 R CB -0.091 30.020 30.300 -0.315 0.000 1.449 118 R HN 0.040 nan 8.270 nan 0.000 0.531 119 I N -2.145 118.332 120.570 -0.156 0.000 2.969 119 I HA 0.590 4.758 4.170 -0.005 0.000 0.307 119 I C -1.559 174.487 176.117 -0.119 0.000 1.149 119 I CA -1.200 60.037 61.300 -0.105 0.000 1.008 119 I CB 2.376 40.334 38.000 -0.071 0.000 1.232 119 I HN -0.056 nan 8.210 nan 0.000 0.435 120 N N 1.990 120.640 118.700 -0.083 0.000 2.312 120 N HA 0.926 5.663 4.740 -0.005 0.000 0.296 120 N C -1.151 174.324 175.510 -0.058 0.000 1.193 120 N CA -0.733 52.259 53.050 -0.096 0.000 0.773 120 N CB 2.251 40.695 38.487 -0.072 0.000 1.435 120 N HN 1.021 nan 8.380 nan 0.000 0.484 121 A N 0.438 123.214 122.820 -0.073 0.000 2.524 121 A HA 0.637 4.954 4.320 -0.005 0.000 0.286 121 A C -1.005 176.572 177.584 -0.011 0.000 1.203 121 A CA -0.677 51.370 52.037 0.017 0.000 0.736 121 A CB 0.580 19.653 19.000 0.122 0.000 1.322 121 A HN 0.533 nan 8.150 nan 0.000 0.424 122 L N 0.418 121.643 121.223 0.003 0.000 2.483 122 L HA 0.133 4.471 4.340 -0.005 0.000 0.275 122 L C -1.440 175.407 176.870 -0.038 0.000 1.220 122 L CA -1.240 53.563 54.840 -0.062 0.000 0.833 122 L CB 0.247 42.230 42.059 -0.127 0.000 1.102 122 L HN 0.525 nan 8.230 nan 0.000 0.490 123 P HA -0.193 nan 4.420 nan 0.000 0.219 123 P C -1.413 175.855 177.300 -0.053 0.000 1.158 123 P CA 1.790 64.854 63.100 -0.060 0.000 0.895 123 P CB -0.660 31.004 31.700 -0.060 0.000 0.792 124 P HA -0.169 nan 4.420 nan 0.000 0.215 124 P C 1.465 178.756 177.300 -0.015 0.000 1.153 124 P CA 1.140 64.206 63.100 -0.057 0.000 0.853 124 P CB -0.398 31.251 31.700 -0.085 0.000 0.788 125 F N 0.517 120.356 119.950 -0.185 0.000 2.317 125 F HA 0.025 4.549 4.527 -0.006 0.000 0.293 125 F C 2.122 177.816 175.800 -0.178 0.000 1.085 125 F CA 0.740 58.618 58.000 -0.203 0.000 1.390 125 F CB -0.766 38.140 39.000 -0.157 0.000 1.077 125 F HN -0.191 nan 8.300 nan 0.000 0.517 126 E N 0.766 120.878 120.200 -0.147 0.000 2.118 126 E HA -0.173 4.174 4.350 -0.005 0.000 0.195 126 E C 2.174 178.645 176.600 -0.215 0.000 0.992 126 E CA 1.525 57.780 56.400 -0.241 0.000 0.804 126 E CB -0.510 29.102 29.700 -0.146 0.000 0.741 126 E HN 0.338 nan 8.360 nan 0.000 0.458 127 A N 0.229 122.958 122.820 -0.151 0.000 1.933 127 A HA -0.127 4.191 4.320 -0.005 0.000 0.218 127 A C 2.287 179.776 177.584 -0.157 0.000 1.175 127 A CA 1.455 53.414 52.037 -0.130 0.000 0.628 127 A CB -0.615 18.327 19.000 -0.097 0.000 0.814 127 A HN 0.340 nan 8.150 nan 0.000 0.444 128 L N -0.149 120.948 121.223 -0.210 0.000 2.072 128 L HA -0.100 4.237 4.340 -0.005 0.000 0.205 128 L C 2.556 179.282 176.870 -0.239 0.000 1.079 128 L CA 1.490 56.174 54.840 -0.260 0.000 0.752 128 L CB -0.641 41.129 42.059 -0.481 0.000 0.906 128 L HN 0.633 nan 8.230 nan 0.000 0.436 129 I N -2.509 117.844 120.570 -0.361 0.000 2.830 129 I HA -0.148 4.019 4.170 -0.005 0.000 0.263 129 I C 2.295 178.269 176.117 -0.238 0.000 1.230 129 I CA 1.061 62.157 61.300 -0.340 0.000 1.480 129 I CB -0.362 37.303 38.000 -0.558 0.000 1.095 129 I HN 0.169 nan 8.210 nan 0.000 0.455 130 E N 2.246 122.323 120.200 -0.205 0.000 2.152 130 E HA -0.160 4.188 4.350 -0.005 0.000 0.192 130 E C 2.241 178.781 176.600 -0.099 0.000 0.983 130 E CA 1.349 57.662 56.400 -0.145 0.000 0.818 130 E CB -0.139 29.488 29.700 -0.121 0.000 0.758 130 E HN 0.480 nan 8.360 nan 0.000 0.467 131 R N 0.113 120.563 120.500 -0.082 0.000 2.092 131 R HA 0.008 4.345 4.340 -0.005 0.000 0.231 131 R C 2.330 178.613 176.300 -0.030 0.000 1.119 131 R CA 1.437 57.524 56.100 -0.021 0.000 0.970 131 R CB -0.115 30.185 30.300 0.000 0.000 0.864 131 R HN 0.096 nan 8.270 nan 0.000 0.440 132 K N 0.301 120.653 120.400 -0.080 0.000 2.148 132 K HA -0.074 4.244 4.320 -0.005 0.000 0.204 132 K C 2.109 178.593 176.600 -0.193 0.000 1.050 132 K CA 0.982 57.195 56.287 -0.123 0.000 0.942 132 K CB -0.006 32.420 32.500 -0.124 0.000 0.724 132 K HN 0.140 nan 8.250 nan 0.000 0.446 133 R N 0.480 120.872 120.500 -0.179 0.000 2.092 133 R HA -0.008 4.329 4.340 -0.005 0.000 0.231 133 R C 2.321 178.542 176.300 -0.132 0.000 1.119 133 R CA 1.280 57.263 56.100 -0.194 0.000 0.970 133 R CB -0.214 29.989 30.300 -0.163 0.000 0.864 133 R HN 0.176 nan 8.270 nan 0.000 0.440 134 M N 0.210 119.779 119.600 -0.052 0.000 2.108 134 M HA -0.189 4.289 4.480 -0.005 0.000 0.261 134 M C 2.054 178.397 176.300 0.073 0.000 1.066 134 M CA 1.442 56.778 55.300 0.060 0.000 1.107 134 M CB -0.183 32.511 32.600 0.157 0.000 1.356 134 M HN 0.099 nan 8.290 nan 0.000 0.406 135 I N 0.027 120.545 120.570 -0.087 0.000 2.226 135 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 135 I C 2.395 178.384 176.117 -0.214 0.000 1.100 135 I CA 1.627 62.747 61.300 -0.300 0.000 1.374 135 I CB -1.139 36.672 38.000 -0.316 0.000 1.057 135 I HN 0.351 nan 8.210 nan 0.000 0.413 136 R N 0.236 120.575 120.500 -0.267 0.000 2.073 136 R HA -0.133 4.204 4.340 -0.005 0.000 0.234 136 R C 2.370 178.583 176.300 -0.146 0.000 1.134 136 R CA 0.994 56.895 56.100 -0.331 0.000 0.952 136 R CB -0.280 29.657 30.300 -0.604 0.000 0.850 136 R HN 0.291 nan 8.270 nan 0.000 0.433 137 R N 0.502 120.944 120.500 -0.097 0.000 2.096 137 R HA -0.059 4.278 4.340 -0.005 0.000 0.235 137 R C 2.154 178.469 176.300 0.025 0.000 1.127 137 R CA 1.510 57.594 56.100 -0.027 0.000 0.968 137 R CB -0.810 29.484 30.300 -0.010 0.000 0.861 137 R HN 0.268 nan 8.270 nan 0.000 0.440 138 A N 1.029 123.885 122.820 0.060 0.000 1.898 138 A HA -0.076 4.242 4.320 -0.005 0.000 0.216 138 A C 2.335 179.968 177.584 0.082 0.000 1.181 138 A CA 0.999 53.108 52.037 0.119 0.000 0.620 138 A CB -0.435 18.712 19.000 0.245 0.000 0.819 138 A HN 0.183 nan 8.150 nan 0.000 0.442 139 I N -0.344 120.260 120.570 0.055 0.000 2.163 139 I HA -0.290 3.877 4.170 -0.005 0.000 0.243 139 I C 2.494 178.677 176.117 0.109 0.000 1.085 139 I CA 1.839 63.205 61.300 0.110 0.000 1.347 139 I CB -0.469 37.612 38.000 0.135 0.000 1.044 139 I HN 0.427 nan 8.210 nan 0.000 0.408 140 E N 0.442 120.675 120.200 0.055 0.000 2.072 140 E HA -0.270 4.078 4.350 -0.005 0.000 0.191 140 E C 2.068 178.717 176.600 0.083 0.000 0.985 140 E CA 1.160 57.608 56.400 0.081 0.000 0.801 140 E CB -0.142 29.578 29.700 0.033 0.000 0.750 140 E HN 0.462 nan 8.360 nan 0.000 0.452 141 E N 0.695 120.933 120.200 0.065 0.000 2.118 141 E HA -0.185 4.163 4.350 -0.005 0.000 0.195 141 E C 1.684 178.322 176.600 0.063 0.000 0.992 141 E CA 1.109 57.544 56.400 0.058 0.000 0.804 141 E CB -0.032 29.702 29.700 0.056 0.000 0.741 141 E HN 0.227 nan 8.360 nan 0.000 0.458 142 A N 0.308 123.173 122.820 0.075 0.000 2.251 142 A HA 0.051 4.368 4.320 -0.005 0.000 0.209 142 A C 0.462 178.090 177.584 0.075 0.000 1.187 142 A CA 0.596 52.675 52.037 0.070 0.000 0.823 142 A CB -0.435 18.608 19.000 0.072 0.000 0.846 142 A HN 0.544 nan 8.150 nan 0.000 0.486 143 N N -0.782 117.974 118.700 0.093 0.000 2.747 143 N HA -0.122 4.615 4.740 -0.005 0.000 0.249 143 N C -0.666 174.908 175.510 0.106 0.000 1.107 143 N CA 0.305 53.413 53.050 0.096 0.000 0.707 143 N CB -0.969 37.555 38.487 0.062 0.000 1.054 143 N HN 0.346 nan 8.380 nan 0.000 0.555 144 I N 1.588 122.247 120.570 0.148 0.000 2.416 144 I HA 0.187 4.354 4.170 -0.005 0.000 0.288 144 I C -1.475 174.766 176.117 0.207 0.000 1.051 144 I CA -1.998 59.398 61.300 0.159 0.000 1.375 144 I CB -0.008 38.104 38.000 0.186 0.000 1.407 144 I HN -0.065 nan 8.210 nan 0.000 0.516 145 P HA 0.103 nan 4.420 nan 0.000 0.268 145 P C -1.308 176.041 177.300 0.081 0.000 1.204 145 P CA 0.469 63.575 63.100 0.008 0.000 0.768 145 P CB 0.364 32.058 31.700 -0.010 0.000 0.842 146 Y N -0.709 119.547 120.300 -0.072 0.000 2.689 146 Y HA 0.815 5.363 4.550 -0.003 0.000 0.333 146 Y C -1.159 174.587 175.900 -0.257 0.000 1.190 146 Y CA -1.189 56.822 58.100 -0.149 0.000 1.063 146 Y CB 0.733 39.039 38.460 -0.257 0.000 1.294 146 Y HN 0.252 nan 8.280 nan 0.000 0.466 147 T N 1.375 115.928 114.554 -0.002 0.000 3.071 147 T HA 0.368 4.715 4.350 -0.005 0.000 0.311 147 T C -1.820 172.917 174.700 0.062 0.000 1.042 147 T CA -0.674 61.401 62.100 -0.042 0.000 1.028 147 T CB 0.473 69.344 68.868 0.004 0.000 1.068 147 T HN 0.628 nan 8.240 nan 0.000 0.451 148 Y N 1.709 122.051 120.300 0.070 0.000 2.342 148 Y HA 0.539 5.087 4.550 -0.003 0.000 0.338 148 Y C 0.137 175.941 175.900 -0.158 0.000 0.965 148 Y CA -1.180 56.856 58.100 -0.107 0.000 1.159 148 Y CB 1.278 39.679 38.460 -0.098 0.000 1.157 148 Y HN 0.269 nan 8.280 nan 0.000 0.486 149 V N 3.275 123.094 119.914 -0.158 0.000 2.350 149 V HA 0.150 4.268 4.120 -0.005 0.000 0.276 149 V C -0.007 175.899 176.094 -0.314 0.000 1.028 149 V CA -0.456 61.680 62.300 -0.274 0.000 0.860 149 V CB 1.521 33.150 31.823 -0.323 0.000 0.990 149 V HN 0.755 nan 8.190 nan 0.000 0.453 150 S N 4.072 119.627 115.700 -0.241 0.000 2.466 150 S HA 0.519 4.986 4.470 -0.005 0.000 0.313 150 S C 0.975 175.456 174.600 -0.199 0.000 1.078 150 S CA 0.029 58.147 58.200 -0.137 0.000 1.115 150 S CB 0.909 64.094 63.200 -0.024 0.000 1.006 150 S HN 0.925 nan 8.310 nan 0.000 0.487 151 A N 4.831 127.599 122.820 -0.087 0.000 2.218 151 A HA 0.226 4.543 4.320 -0.005 0.000 0.209 151 A C 1.095 178.840 177.584 0.268 0.000 1.168 151 A CA 0.043 52.123 52.037 0.071 0.000 0.804 151 A CB -0.485 18.787 19.000 0.453 0.000 0.834 151 A HN 0.862 nan 8.150 nan 0.000 0.482 152 N N -1.580 117.224 118.700 0.173 0.000 1.870 152 N HA -0.173 4.564 4.740 -0.005 0.000 0.135 152 N C -0.099 175.525 175.510 0.191 0.000 0.856 152 N CA 1.351 54.494 53.050 0.155 0.000 0.877 152 N CB -1.424 37.158 38.487 0.158 0.000 0.915 152 N HN 0.410 nan 8.380 nan 0.000 0.658 153 C N 1.720 121.130 119.300 0.184 0.000 2.585 153 C HA 0.318 4.775 4.460 -0.005 0.000 0.406 153 C C 0.639 175.971 174.990 0.571 0.000 1.312 153 C CA -0.482 58.670 59.018 0.224 0.000 1.924 153 C CB -1.459 26.323 27.740 0.070 0.000 2.578 153 C HN 0.287 nan 8.230 nan 0.000 0.580 154 F N 2.576 122.781 119.950 0.426 0.000 2.502 154 F HA 0.245 4.769 4.527 -0.005 0.000 0.371 154 F C 1.294 177.420 175.800 0.543 0.000 1.083 154 F CA -0.495 57.760 58.000 0.424 0.000 1.174 154 F CB -0.418 38.801 39.000 0.366 0.000 1.096 154 F HN 0.824 nan 8.300 nan 0.000 0.545 155 A N 2.920 126.124 122.820 0.641 0.000 1.877 155 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 155 A C 2.329 180.242 177.584 0.549 0.000 1.186 155 A CA 2.002 54.373 52.037 0.557 0.000 0.620 155 A CB -0.688 18.591 19.000 0.466 0.000 0.822 155 A HN 0.653 nan 8.150 nan 0.000 0.443 156 S N -1.860 114.214 115.700 0.623 0.000 2.382 156 S HA -0.155 4.312 4.470 -0.005 0.000 0.228 156 S C 1.780 176.726 174.600 0.576 0.000 1.027 156 S CA 1.382 60.004 58.200 0.704 0.000 0.991 156 S CB -0.573 63.000 63.200 0.623 0.000 0.823 156 S HN 0.653 nan 8.310 nan 0.000 0.469 157 Y N 0.918 121.464 120.300 0.409 0.000 2.097 157 Y HA -0.202 4.345 4.550 -0.005 0.000 0.282 157 Y C 1.772 177.634 175.900 -0.063 0.000 1.152 157 Y CA 1.722 59.894 58.100 0.119 0.000 1.136 157 Y CB -0.302 38.169 38.460 0.019 0.000 0.975 157 Y HN 0.221 nan 8.280 nan 0.000 0.498 158 F N -0.723 119.539 119.950 0.521 0.000 2.456 158 F HA -0.062 4.461 4.527 -0.005 0.000 0.298 158 F C 2.020 177.893 175.800 0.123 0.000 1.104 158 F CA 0.667 58.872 58.000 0.342 0.000 1.435 158 F CB -0.158 39.023 39.000 0.303 0.000 1.078 158 F HN 0.046 nan 8.300 nan 0.000 0.546 159 I N -0.247 120.404 120.570 0.136 0.000 2.286 159 I HA -0.272 3.896 4.170 -0.005 0.000 0.245 159 I C 2.156 178.072 176.117 -0.335 0.000 1.104 159 I CA 0.867 62.002 61.300 -0.275 0.000 1.397 159 I CB -0.366 37.179 38.000 -0.758 0.000 1.072 159 I HN 0.116 nan 8.210 nan 0.000 0.417 160 N N 0.306 118.948 118.700 -0.097 0.000 2.084 160 N HA -0.237 4.500 4.740 -0.005 0.000 0.190 160 N C 1.890 177.380 175.510 -0.034 0.000 1.030 160 N CA 1.500 54.571 53.050 0.035 0.000 0.849 160 N CB -0.385 38.243 38.487 0.235 0.000 1.012 160 N HN 0.324 nan 8.380 nan 0.000 0.423 161 Y N 1.497 121.723 120.300 -0.125 0.000 2.181 161 Y HA -0.055 4.492 4.550 -0.004 0.000 0.288 161 Y C 2.246 178.106 175.900 -0.068 0.000 1.146 161 Y CA 1.361 59.399 58.100 -0.102 0.000 1.164 161 Y CB -0.170 38.218 38.460 -0.119 0.000 0.982 161 Y HN -0.009 nan 8.280 nan 0.000 0.515 162 L N -1.155 120.088 121.223 0.032 0.000 2.127 162 L HA -0.106 4.232 4.340 -0.005 0.000 0.203 162 L C 1.918 178.615 176.870 -0.288 0.000 1.080 162 L CA 0.774 55.551 54.840 -0.105 0.000 0.768 162 L CB -0.285 41.701 42.059 -0.120 0.000 0.924 162 L HN 0.203 nan 8.230 nan 0.000 0.444 163 L N -1.216 119.775 121.223 -0.386 0.000 2.513 163 L HA 0.132 4.470 4.340 -0.005 0.000 0.222 163 L C 0.403 176.948 176.870 -0.541 0.000 1.096 163 L CA -0.228 54.283 54.840 -0.548 0.000 0.857 163 L CB 0.030 41.587 42.059 -0.836 0.000 1.026 163 L HN 0.194 nan 8.230 nan 0.000 0.469 164 R N -0.546 119.645 120.500 -0.514 0.000 3.225 164 R HA -0.163 4.174 4.340 -0.005 0.000 0.245 164 R C -1.628 174.263 176.300 -0.682 0.000 0.928 164 R CA 0.537 56.206 56.100 -0.718 0.000 0.632 164 R CB -1.835 28.107 30.300 -0.597 0.000 1.038 164 R HN 0.320 nan 8.270 nan 0.000 0.461 165 P HA -0.210 nan 4.420 nan 0.000 0.218 165 P C 0.915 178.242 177.300 0.044 0.000 1.146 165 P CA 1.565 64.617 63.100 -0.079 0.000 0.813 165 P CB -0.286 31.414 31.700 0.000 0.000 0.778 166 Y N -1.728 118.640 120.300 0.114 0.000 2.470 166 Y HA 0.479 5.026 4.550 -0.005 0.000 0.302 166 Y C 0.158 176.105 175.900 0.078 0.000 1.194 166 Y CA -1.278 56.884 58.100 0.104 0.000 1.271 166 Y CB -0.813 37.692 38.460 0.075 0.000 1.092 166 Y HN -0.179 nan 8.280 nan 0.000 0.513 167 D N 2.278 122.596 120.400 -0.137 0.000 2.593 167 D HA 0.214 4.851 4.640 -0.005 0.000 0.251 167 D C -2.310 174.016 176.300 0.043 0.000 1.140 167 D CA -2.148 51.820 54.000 -0.054 0.000 0.855 167 D CB 2.372 43.054 40.800 -0.196 0.000 1.267 167 D HN 0.014 nan 8.370 nan 0.000 0.532 168 P HA 0.028 nan 4.420 nan 0.000 0.256 168 P C 0.125 177.495 177.300 0.117 0.000 1.335 168 P CA -0.039 63.129 63.100 0.112 0.000 0.808 168 P CB -0.165 31.586 31.700 0.086 0.000 1.305 169 K N -0.093 120.370 120.400 0.105 0.000 2.276 169 K HA 0.090 4.407 4.320 -0.005 0.000 0.259 169 K C 0.008 176.734 176.600 0.210 0.000 1.001 169 K CA -0.162 56.187 56.287 0.104 0.000 0.927 169 K CB 0.741 33.265 32.500 0.040 0.000 0.969 169 K HN -0.212 nan 8.250 nan 0.000 0.490 170 D N 0.984 121.479 120.400 0.158 0.000 2.349 170 D HA 0.037 4.674 4.640 -0.005 0.000 0.214 170 D C -0.485 175.966 176.300 0.251 0.000 1.063 170 D CA 0.565 54.676 54.000 0.185 0.000 0.847 170 D CB 0.424 41.262 40.800 0.063 0.000 0.933 170 D HN 0.522 nan 8.370 nan 0.000 0.513 171 E N 0.063 120.368 120.200 0.175 0.000 2.263 171 E HA 0.616 4.964 4.350 -0.005 0.000 0.264 171 E C -0.352 176.238 176.600 -0.017 0.000 0.923 171 E CA -0.541 55.916 56.400 0.095 0.000 0.802 171 E CB 2.641 32.354 29.700 0.022 0.000 1.228 171 E HN -0.093 nan 8.360 nan 0.000 0.417 172 I N 1.045 121.557 120.570 -0.097 0.000 2.569 172 I HA 0.266 4.433 4.170 -0.005 0.000 0.290 172 I C -0.700 175.257 176.117 -0.267 0.000 1.088 172 I CA -0.800 60.348 61.300 -0.252 0.000 1.047 172 I CB 2.432 40.214 38.000 -0.362 0.000 1.237 172 I HN 0.398 nan 8.210 nan 0.000 0.421 173 T N 5.223 119.579 114.554 -0.331 0.000 2.832 173 T HA 0.399 4.746 4.350 -0.005 0.000 0.296 173 T C -0.174 174.148 174.700 -0.631 0.000 0.968 173 T CA -0.266 61.567 62.100 -0.445 0.000 1.107 173 T CB 1.204 69.801 68.868 -0.453 0.000 0.916 173 T HN 0.189 nan 8.240 nan 0.000 0.517 174 V N 4.090 123.592 119.914 -0.688 0.000 2.495 174 V HA 0.358 4.476 4.120 -0.005 0.000 0.298 174 V C -1.087 174.633 176.094 -0.624 0.000 1.031 174 V CA -1.032 60.866 62.300 -0.670 0.000 0.871 174 V CB 1.261 32.609 31.823 -0.791 0.000 0.988 174 V HN 0.771 nan 8.190 nan 0.000 0.432 175 Y N 3.372 123.628 120.300 -0.074 0.000 2.383 175 Y HA 0.627 5.175 4.550 -0.003 0.000 0.344 175 Y C 1.080 177.030 175.900 0.082 0.000 0.986 175 Y CA 0.813 58.933 58.100 0.032 0.000 1.175 175 Y CB 0.977 39.486 38.460 0.082 0.000 1.152 175 Y HN 1.034 nan 8.280 nan 0.000 0.511 176 G N 1.691 110.621 108.800 0.217 0.000 2.553 176 G HA2 -0.354 3.604 3.960 -0.005 0.000 0.242 176 G HA3 -0.354 3.604 3.960 -0.005 0.000 0.242 176 G C 1.052 176.100 174.900 0.247 0.000 1.277 176 G CA 0.137 45.348 45.100 0.185 0.000 0.910 176 G HN 0.928 nan 8.290 nan 0.000 0.576 177 T N -1.833 112.824 114.554 0.172 0.000 2.951 177 T HA 0.363 4.710 4.350 -0.005 0.000 0.268 177 T C 2.713 177.562 174.700 0.249 0.000 1.073 177 T CA 2.107 64.303 62.100 0.160 0.000 1.134 177 T CB -0.183 68.723 68.868 0.064 0.000 0.884 177 T HN 2.841 nan 8.240 nan 0.000 0.479 178 G N 1.227 110.140 108.800 0.188 0.000 2.176 178 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.253 178 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.253 178 G C 0.560 175.542 174.900 0.138 0.000 0.979 178 G CA 0.336 45.526 45.100 0.150 0.000 0.641 178 G HN 0.602 nan 8.290 nan 0.000 0.530 179 E N 0.210 120.480 120.200 0.118 0.000 2.479 179 E HA 0.448 4.795 4.350 -0.005 0.000 0.193 179 E C 1.508 178.161 176.600 0.089 0.000 1.049 179 E CA 0.299 56.751 56.400 0.087 0.000 0.870 179 E CB 0.383 30.118 29.700 0.058 0.000 0.944 179 E HN 0.749 nan 8.360 nan 0.000 0.492 180 A N 2.120 125.014 122.820 0.123 0.000 2.450 180 A HA 0.101 4.418 4.320 -0.005 0.000 0.255 180 A C 0.080 177.774 177.584 0.184 0.000 1.096 180 A CA -0.024 52.088 52.037 0.124 0.000 0.778 180 A CB 0.247 19.322 19.000 0.125 0.000 1.031 180 A HN -0.006 nan 8.150 nan 0.000 0.494 181 K N 0.843 121.304 120.400 0.102 0.000 2.154 181 K HA 0.568 4.885 4.320 -0.005 0.000 0.264 181 K C -0.734 175.963 176.600 0.162 0.000 1.008 181 K CA 0.103 56.426 56.287 0.060 0.000 0.937 181 K CB 0.873 33.349 32.500 -0.040 0.000 1.002 181 K HN 0.688 nan 8.250 nan 0.000 0.469 182 F N -1.592 118.363 119.950 0.008 0.000 2.686 182 F HA 0.695 5.220 4.527 -0.004 0.000 0.311 182 F C -1.650 174.148 175.800 -0.003 0.000 1.128 182 F CA -1.339 56.653 58.000 -0.013 0.000 0.946 182 F CB 1.130 40.148 39.000 0.030 0.000 1.336 182 F HN 0.433 nan 8.300 nan 0.000 0.457 183 A N 3.568 126.484 122.820 0.161 0.000 2.342 183 A HA 0.878 5.195 4.320 -0.005 0.000 0.323 183 A C -0.816 176.914 177.584 0.243 0.000 1.125 183 A CA -0.716 51.361 52.037 0.068 0.000 0.785 183 A CB 1.284 20.296 19.000 0.020 0.000 1.221 183 A HN 1.125 nan 8.150 nan 0.000 0.463 184 M N 1.874 121.604 119.600 0.217 0.000 2.446 184 M HA 0.638 5.115 4.480 -0.005 0.000 0.294 184 M C -1.824 174.634 176.300 0.262 0.000 1.158 184 M CA -0.676 54.822 55.300 0.329 0.000 0.899 184 M CB 2.197 35.083 32.600 0.476 0.000 1.687 184 M HN 0.467 nan 8.290 nan 0.000 0.455 185 N N 1.672 120.574 118.700 0.337 0.000 2.240 185 N HA 0.347 5.085 4.740 -0.005 0.000 0.302 185 N C -1.854 173.915 175.510 0.432 0.000 1.106 185 N CA -0.464 52.794 53.050 0.346 0.000 0.778 185 N CB 1.904 40.582 38.487 0.319 0.000 1.431 185 N HN 0.724 nan 8.380 nan 0.000 0.479 186 Y N 1.873 122.325 120.300 0.254 0.000 2.620 186 Y HA -0.061 4.487 4.550 -0.004 0.000 0.330 186 Y C 1.472 177.388 175.900 0.026 0.000 1.186 186 Y CA 0.275 58.468 58.100 0.156 0.000 1.467 186 Y CB 0.511 39.050 38.460 0.131 0.000 1.262 186 Y HN 0.579 nan 8.280 nan 0.000 0.550 187 E N 2.512 122.533 120.200 -0.298 0.000 2.097 187 E HA -0.292 4.055 4.350 -0.005 0.000 0.196 187 E C 1.805 177.903 176.600 -0.836 0.000 1.000 187 E CA 2.215 58.221 56.400 -0.657 0.000 0.804 187 E CB -0.024 29.165 29.700 -0.851 0.000 0.740 187 E HN 0.776 nan 8.360 nan 0.000 0.454 188 Q N 0.361 119.495 119.800 -1.111 0.000 2.135 188 Q HA -0.163 4.175 4.340 -0.005 0.000 0.204 188 Q C 1.561 177.404 176.000 -0.262 0.000 0.981 188 Q CA 1.583 56.972 55.803 -0.689 0.000 0.856 188 Q CB -0.005 28.375 28.738 -0.597 0.000 0.902 188 Q HN 0.306 nan 8.270 nan 0.000 0.425 189 D N -0.281 120.044 120.400 -0.125 0.000 2.123 189 D HA -0.068 4.569 4.640 -0.005 0.000 0.200 189 D C 1.845 178.161 176.300 0.027 0.000 0.976 189 D CA 0.751 54.741 54.000 -0.016 0.000 0.831 189 D CB -0.079 40.743 40.800 0.036 0.000 0.974 189 D HN 0.259 nan 8.370 nan 0.000 0.469 190 I N 1.377 122.004 120.570 0.095 0.000 2.208 190 I HA -0.216 3.951 4.170 -0.005 0.000 0.245 190 I C 2.557 178.780 176.117 0.176 0.000 1.097 190 I CA 1.474 62.930 61.300 0.259 0.000 1.363 190 I CB -0.467 37.649 38.000 0.194 0.000 1.051 190 I HN 0.023 nan 8.210 nan 0.000 0.413 191 G N 0.822 109.619 108.800 -0.006 0.000 2.421 191 G HA2 -0.261 3.697 3.960 -0.005 0.000 0.216 191 G HA3 -0.261 3.697 3.960 -0.005 0.000 0.216 191 G C 1.624 176.532 174.900 0.012 0.000 1.171 191 G CA 0.652 45.746 45.100 -0.009 0.000 0.775 191 G HN 0.244 nan 8.290 nan 0.000 0.543 192 L N -0.662 120.546 121.223 -0.025 0.000 2.005 192 L HA 0.080 4.418 4.340 -0.005 0.000 0.207 192 L C 2.625 179.434 176.870 -0.102 0.000 1.072 192 L CA 1.546 56.331 54.840 -0.092 0.000 0.744 192 L CB -0.729 41.231 42.059 -0.166 0.000 0.895 192 L HN 0.301 nan 8.230 nan 0.000 0.433 193 Y N -0.292 119.919 120.300 -0.148 0.000 2.274 193 Y HA -0.252 4.295 4.550 -0.005 0.000 0.290 193 Y C 2.547 178.529 175.900 0.135 0.000 1.145 193 Y CA 2.017 60.059 58.100 -0.096 0.000 1.203 193 Y CB -0.767 37.469 38.460 -0.372 0.000 0.984 193 Y HN 0.210 nan 8.280 nan 0.000 0.533 194 T N 0.235 115.016 114.554 0.378 0.000 2.788 194 T HA -0.160 4.187 4.350 -0.005 0.000 0.268 194 T C 1.831 176.671 174.700 0.233 0.000 1.044 194 T CA 1.353 63.712 62.100 0.431 0.000 1.139 194 T CB -0.229 68.896 68.868 0.429 0.000 0.867 194 T HN 0.134 nan 8.240 nan 0.000 0.454 195 I N 1.196 121.827 120.570 0.101 0.000 2.252 195 I HA -0.067 4.100 4.170 -0.005 0.000 0.245 195 I C 2.343 178.457 176.117 -0.005 0.000 1.102 195 I CA 1.218 62.519 61.300 0.002 0.000 1.385 195 I CB -0.947 37.022 38.000 -0.051 0.000 1.064 195 I HN 0.174 nan 8.210 nan 0.000 0.414 196 K N 0.943 121.326 120.400 -0.029 0.000 2.032 196 K HA -0.136 4.181 4.320 -0.005 0.000 0.209 196 K C 2.126 178.799 176.600 0.121 0.000 1.048 196 K CA 1.765 57.998 56.287 -0.089 0.000 0.927 196 K CB -0.964 31.283 32.500 -0.422 0.000 0.712 196 K HN 0.433 nan 8.250 nan 0.000 0.441 197 V N -1.105 118.959 119.914 0.250 0.000 2.667 197 V HA 0.011 4.128 4.120 -0.005 0.000 0.252 197 V C 2.257 178.452 176.094 0.167 0.000 1.065 197 V CA 1.611 64.077 62.300 0.277 0.000 1.083 197 V CB -1.005 31.024 31.823 0.344 0.000 0.692 197 V HN 0.148 nan 8.190 nan 0.000 0.468 198 A N 1.467 124.366 122.820 0.132 0.000 2.125 198 A HA -0.089 4.228 4.320 -0.005 0.000 0.219 198 A C 2.279 179.891 177.584 0.047 0.000 1.156 198 A CA 2.291 54.377 52.037 0.082 0.000 0.671 198 A CB -0.827 18.210 19.000 0.061 0.000 0.794 198 A HN 0.869 nan 8.150 nan 0.000 0.459 199 T N -4.368 110.218 114.554 0.053 0.000 3.004 199 T HA 0.143 4.490 4.350 -0.005 0.000 0.266 199 T C 0.166 174.909 174.700 0.073 0.000 0.986 199 T CA 0.133 62.265 62.100 0.054 0.000 0.902 199 T CB -0.051 68.859 68.868 0.070 0.000 1.118 199 T HN 0.196 nan 8.240 nan 0.000 0.522 200 D N 3.129 123.590 120.400 0.102 0.000 2.339 200 D HA 0.225 4.863 4.640 -0.005 0.000 0.256 200 D C -1.657 174.683 176.300 0.066 0.000 1.214 200 D CA -2.100 51.972 54.000 0.120 0.000 0.877 200 D CB 1.887 42.816 40.800 0.214 0.000 1.111 200 D HN 0.016 nan 8.370 nan 0.000 0.478 201 P HA -0.095 nan 4.420 nan 0.000 0.218 201 P C 0.992 178.289 177.300 -0.005 0.000 1.146 201 P CA 0.944 64.050 63.100 0.009 0.000 0.813 201 P CB 0.236 31.942 31.700 0.009 0.000 0.778 202 R N -0.915 119.592 120.500 0.011 0.000 2.285 202 R HA 0.085 4.422 4.340 -0.005 0.000 0.213 202 R C 1.686 177.980 176.300 -0.011 0.000 1.068 202 R CA 1.049 57.146 56.100 -0.006 0.000 1.004 202 R CB -0.346 29.949 30.300 -0.009 0.000 0.873 202 R HN 0.165 nan 8.270 nan 0.000 0.467 203 A N 0.425 123.246 122.820 0.002 0.000 2.390 203 A HA 0.118 4.436 4.320 -0.005 0.000 0.232 203 A C 0.355 177.889 177.584 -0.082 0.000 1.233 203 A CA -0.467 51.567 52.037 -0.005 0.000 0.907 203 A CB 0.326 19.364 19.000 0.064 0.000 0.967 203 A HN 0.142 nan 8.150 nan 0.000 0.512 204 L N 1.385 122.546 121.223 -0.103 0.000 2.534 204 L HA 0.133 4.471 4.340 -0.005 0.000 0.271 204 L C -0.192 176.475 176.870 -0.339 0.000 1.178 204 L CA 0.652 55.378 54.840 -0.190 0.000 0.907 204 L CB -0.946 41.033 42.059 -0.133 0.000 1.164 204 L HN 0.458 nan 8.230 nan 0.000 0.482 205 N N 3.549 121.853 118.700 -0.661 0.000 2.740 205 N HA -0.222 4.515 4.740 -0.005 0.000 0.248 205 N C -0.394 174.734 175.510 -0.637 0.000 1.062 205 N CA 0.916 53.224 53.050 -1.237 0.000 0.704 205 N CB -0.808 37.195 38.487 -0.807 0.000 0.968 205 N HN 0.710 nan 8.380 nan 0.000 0.547 206 R N -1.016 119.265 120.500 -0.365 0.000 2.836 206 R HA 0.626 4.963 4.340 -0.005 0.000 0.269 206 R C -0.476 175.825 176.300 0.001 0.000 1.010 206 R CA -0.867 55.177 56.100 -0.093 0.000 0.930 206 R CB 1.733 31.993 30.300 -0.066 0.000 1.218 206 R HN -0.095 nan 8.270 nan 0.000 0.473 207 V N 2.250 122.210 119.914 0.077 0.000 2.432 207 V HA 0.276 4.393 4.120 -0.005 0.000 0.275 207 V C -0.272 175.873 176.094 0.085 0.000 1.043 207 V CA -0.464 61.909 62.300 0.122 0.000 0.925 207 V CB 1.527 33.430 31.823 0.134 0.000 0.985 207 V HN 0.381 nan 8.190 nan 0.000 0.466 208 V N 6.928 126.893 119.914 0.084 0.000 2.417 208 V HA 0.518 4.636 4.120 -0.005 0.000 0.291 208 V C -0.187 175.952 176.094 0.076 0.000 1.024 208 V CA -0.401 61.965 62.300 0.108 0.000 0.861 208 V CB 1.719 33.652 31.823 0.184 0.000 0.985 208 V HN 0.666 nan 8.190 nan 0.000 0.436 209 I N 4.682 125.339 120.570 0.146 0.000 2.404 209 I HA 0.416 4.584 4.170 -0.005 0.000 0.293 209 I C -1.115 175.184 176.117 0.304 0.000 0.992 209 I CA -0.764 60.644 61.300 0.181 0.000 1.149 209 I CB 1.778 39.997 38.000 0.365 0.000 1.315 209 I HN 0.444 nan 8.210 nan 0.000 0.446 210 Y N 5.738 126.087 120.300 0.082 0.000 2.594 210 Y HA 0.395 4.943 4.550 -0.004 0.000 0.342 210 Y C 0.414 176.206 175.900 -0.181 0.000 1.010 210 Y CA -0.948 57.085 58.100 -0.112 0.000 1.270 210 Y CB 0.213 38.628 38.460 -0.075 0.000 1.125 210 Y HN 0.446 nan 8.280 nan 0.000 0.513 211 R N 5.053 125.532 120.500 -0.035 0.000 2.655 211 R HA 0.265 4.602 4.340 -0.005 0.000 0.261 211 R C -3.125 173.118 176.300 -0.095 0.000 1.624 211 R CA -1.538 54.548 56.100 -0.022 0.000 1.655 211 R CB 0.848 31.257 30.300 0.182 0.000 1.356 211 R HN 0.267 nan 8.270 nan 0.000 0.684 212 P HA 0.005 nan 4.420 nan 0.000 0.271 212 P C 0.671 177.929 177.300 -0.070 0.000 1.216 212 P CA 0.187 63.186 63.100 -0.168 0.000 0.771 212 P CB 1.577 33.134 31.700 -0.239 0.000 0.864 213 S N 1.437 117.126 115.700 -0.019 0.000 2.440 213 S HA -0.153 4.314 4.470 -0.005 0.000 0.238 213 S C 1.437 176.026 174.600 -0.018 0.000 1.010 213 S CA 1.686 59.879 58.200 -0.010 0.000 0.972 213 S CB -1.573 61.633 63.200 0.009 0.000 0.774 213 S HN 0.633 nan 8.310 nan 0.000 0.501 214 T N -1.837 112.712 114.554 -0.008 0.000 3.129 214 T HA 0.258 4.605 4.350 -0.005 0.000 0.251 214 T C 0.521 175.213 174.700 -0.014 0.000 1.117 214 T CA 0.110 62.210 62.100 0.000 0.000 1.034 214 T CB -0.418 68.468 68.868 0.030 0.000 0.968 214 T HN 0.383 nan 8.240 nan 0.000 0.526 215 N N 0.661 119.338 118.700 -0.038 0.000 2.351 215 N HA 0.423 5.161 4.740 -0.005 0.000 0.254 215 N C -0.971 174.479 175.510 -0.099 0.000 1.241 215 N CA -0.283 52.739 53.050 -0.045 0.000 0.883 215 N CB 0.506 38.976 38.487 -0.029 0.000 1.202 215 N HN 0.483 nan 8.380 nan 0.000 0.512 216 I N 0.851 121.345 120.570 -0.126 0.000 2.378 216 I HA 0.504 4.671 4.170 -0.005 0.000 0.291 216 I C -0.439 175.528 176.117 -0.250 0.000 0.992 216 I CA -0.649 60.537 61.300 -0.189 0.000 1.154 216 I CB 1.534 39.455 38.000 -0.132 0.000 1.315 216 I HN -0.046 nan 8.210 nan 0.000 0.448 217 I N 4.073 124.377 120.570 -0.443 0.000 3.099 217 I HA 0.402 4.569 4.170 -0.005 0.000 0.308 217 I C -0.672 175.132 176.117 -0.521 0.000 1.405 217 I CA -0.235 60.815 61.300 -0.417 0.000 0.953 217 I CB 2.730 40.502 38.000 -0.380 0.000 1.324 217 I HN 0.677 nan 8.210 nan 0.000 0.495 218 T N -0.157 114.268 114.554 -0.214 0.000 2.949 218 T HA 0.416 4.764 4.350 -0.005 0.000 0.287 218 T C 0.457 175.242 174.700 0.142 0.000 1.034 218 T CA -0.449 61.659 62.100 0.014 0.000 1.018 218 T CB 1.812 70.710 68.868 0.050 0.000 1.135 218 T HN 0.707 nan 8.240 nan 0.000 0.532 219 Q N -0.194 119.771 119.800 0.274 0.000 2.084 219 Q HA -0.014 4.323 4.340 -0.005 0.000 0.202 219 Q C 2.193 178.229 176.000 0.061 0.000 0.978 219 Q CA 1.479 57.378 55.803 0.160 0.000 0.844 219 Q CB -0.506 28.254 28.738 0.037 0.000 0.898 219 Q HN 0.635 nan 8.270 nan 0.000 0.426 220 L N 0.498 121.758 121.223 0.061 0.000 2.046 220 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 220 L C 2.139 179.037 176.870 0.048 0.000 1.077 220 L CA 1.263 56.132 54.840 0.049 0.000 0.747 220 L CB -0.413 41.686 42.059 0.067 0.000 0.896 220 L HN 0.256 nan 8.230 nan 0.000 0.432 221 E N -0.024 120.199 120.200 0.037 0.000 2.106 221 E HA -0.230 4.117 4.350 -0.005 0.000 0.192 221 E C 2.107 178.728 176.600 0.036 0.000 0.984 221 E CA 0.841 57.256 56.400 0.025 0.000 0.806 221 E CB -0.116 29.579 29.700 -0.008 0.000 0.750 221 E HN 0.246 nan 8.360 nan 0.000 0.458 222 L N 1.214 122.457 121.223 0.034 0.000 2.046 222 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 222 L C 2.031 178.954 176.870 0.089 0.000 1.077 222 L CA 1.506 56.373 54.840 0.047 0.000 0.747 222 L CB -0.221 41.872 42.059 0.057 0.000 0.896 222 L HN 0.096 nan 8.230 nan 0.000 0.432 223 I N -1.196 119.418 120.570 0.073 0.000 2.179 223 I HA -0.310 3.857 4.170 -0.005 0.000 0.242 223 I C 2.389 178.627 176.117 0.201 0.000 1.088 223 I CA 1.425 62.801 61.300 0.125 0.000 1.357 223 I CB -0.472 37.563 38.000 0.059 0.000 1.051 223 I HN 0.208 nan 8.210 nan 0.000 0.409 224 S N 0.432 116.211 115.700 0.131 0.000 2.370 224 S HA -0.170 4.297 4.470 -0.005 0.000 0.226 224 S C 2.052 176.722 174.600 0.115 0.000 1.033 224 S CA 1.296 59.563 58.200 0.111 0.000 1.011 224 S CB -0.286 62.956 63.200 0.070 0.000 0.852 224 S HN 0.382 nan 8.310 nan 0.000 0.457 225 R N -0.180 120.395 120.500 0.125 0.000 2.092 225 R HA -0.040 4.297 4.340 -0.005 0.000 0.231 225 R C 2.209 178.628 176.300 0.198 0.000 1.119 225 R CA 1.158 57.333 56.100 0.125 0.000 0.970 225 R CB -0.267 30.097 30.300 0.106 0.000 0.864 225 R HN 0.592 nan 8.270 nan 0.000 0.440 226 W N 2.316 123.638 121.300 0.036 0.000 2.381 226 W HA -0.179 4.479 4.660 -0.003 0.000 0.301 226 W C 1.106 177.688 176.519 0.105 0.000 1.205 226 W CA 1.285 58.664 57.345 0.057 0.000 1.285 226 W CB 0.088 29.572 29.460 0.040 0.000 1.133 226 W HN 0.146 nan 8.180 nan 0.000 0.521 227 E N 0.503 120.788 120.200 0.142 0.000 2.085 227 E HA -0.256 4.092 4.350 -0.005 0.000 0.194 227 E C 2.070 178.598 176.600 -0.120 0.000 0.994 227 E CA 1.652 58.041 56.400 -0.019 0.000 0.801 227 E CB -0.281 29.460 29.700 0.068 0.000 0.743 227 E HN 0.309 nan 8.360 nan 0.000 0.453 228 K N 0.651 121.021 120.400 -0.050 0.000 2.097 228 K HA -0.093 4.224 4.320 -0.005 0.000 0.205 228 K C 2.117 178.655 176.600 -0.103 0.000 1.050 228 K CA 0.749 57.000 56.287 -0.060 0.000 0.938 228 K CB 0.040 32.532 32.500 -0.013 0.000 0.718 228 K HN -0.069 nan 8.250 nan 0.000 0.442 229 K N 1.082 121.406 120.400 -0.127 0.000 2.057 229 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 229 K C 2.127 178.556 176.600 -0.286 0.000 1.049 229 K CA 1.344 57.531 56.287 -0.167 0.000 0.931 229 K CB -0.141 32.282 32.500 -0.128 0.000 0.714 229 K HN 0.388 nan 8.250 nan 0.000 0.440 230 I N -3.418 116.866 120.570 -0.477 0.000 3.860 230 I HA 0.276 4.443 4.170 -0.005 0.000 0.319 230 I C 0.706 176.646 176.117 -0.296 0.000 1.279 230 I CA 0.417 61.442 61.300 -0.459 0.000 1.220 230 I CB 0.047 37.598 38.000 -0.748 0.000 1.027 230 I HN 0.122 nan 8.210 nan 0.000 0.428 231 G N 2.538 111.190 108.800 -0.247 0.000 2.246 231 G HA2 -0.320 3.638 3.960 -0.005 0.000 0.273 231 G HA3 -0.320 3.638 3.960 -0.005 0.000 0.273 231 G C -0.061 174.711 174.900 -0.214 0.000 1.055 231 G CA 0.676 45.666 45.100 -0.184 0.000 0.851 231 G HN 0.713 nan 8.290 nan 0.000 0.500 232 K N -0.660 119.563 120.400 -0.295 0.000 2.469 232 K HA 0.630 4.948 4.320 -0.005 0.000 0.254 232 K C -0.666 175.638 176.600 -0.494 0.000 0.939 232 K CA -1.164 54.885 56.287 -0.398 0.000 0.812 232 K CB 1.162 33.358 32.500 -0.507 0.000 1.301 232 K HN -0.046 nan 8.250 nan 0.000 0.433 233 K N 2.766 122.885 120.400 -0.468 0.000 2.182 233 K HA 0.424 4.741 4.320 -0.005 0.000 0.262 233 K C -0.892 175.423 176.600 -0.476 0.000 0.957 233 K CA -0.449 55.628 56.287 -0.351 0.000 0.842 233 K CB 0.793 33.196 32.500 -0.162 0.000 1.099 233 K HN 0.377 nan 8.250 nan 0.000 0.438 234 F N 0.660 120.608 119.950 -0.003 0.000 2.507 234 F HA 0.392 4.917 4.527 -0.004 0.000 0.327 234 F C 0.823 176.617 175.800 -0.010 0.000 1.068 234 F CA -0.903 57.095 58.000 -0.003 0.000 0.965 234 F CB 1.529 40.534 39.000 0.008 0.000 1.192 234 F HN 0.218 nan 8.300 nan 0.000 0.476 235 K N 2.835 123.345 120.400 0.183 0.000 2.248 235 K HA 0.291 4.608 4.320 -0.005 0.000 0.281 235 K C -0.859 175.783 176.600 0.070 0.000 1.054 235 K CA -0.512 55.831 56.287 0.095 0.000 0.903 235 K CB 0.558 33.094 32.500 0.061 0.000 1.077 235 K HN 0.605 nan 8.250 nan 0.000 0.474 236 K N 5.068 125.496 120.400 0.046 0.000 2.258 236 K HA 0.291 4.608 4.320 -0.005 0.000 0.284 236 K C -0.403 176.180 176.600 -0.028 0.000 1.051 236 K CA -0.257 56.009 56.287 -0.035 0.000 0.923 236 K CB 0.952 33.430 32.500 -0.037 0.000 1.046 236 K HN 0.507 nan 8.250 nan 0.000 0.474 237 I N 4.049 124.545 120.570 -0.123 0.000 2.355 237 I HA 0.175 4.342 4.170 -0.005 0.000 0.288 237 I C 0.192 176.207 176.117 -0.169 0.000 0.999 237 I CA -0.717 60.542 61.300 -0.069 0.000 1.163 237 I CB 0.833 38.791 38.000 -0.071 0.000 1.316 237 I HN 0.477 nan 8.210 nan 0.000 0.454 238 H N 5.322 124.344 119.070 -0.080 0.000 2.487 238 H HA 0.372 4.925 4.556 -0.005 0.000 0.333 238 H C -0.624 174.667 175.328 -0.062 0.000 1.114 238 H CA -0.586 55.410 56.048 -0.085 0.000 1.310 238 H CB 2.504 32.241 29.762 -0.041 0.000 1.462 238 H HN 0.218 nan 8.280 nan 0.000 0.516 239 V N 5.583 125.521 119.914 0.040 0.000 2.311 239 V HA 0.152 4.270 4.120 -0.005 0.000 0.275 239 V C -2.078 174.095 176.094 0.132 0.000 1.022 239 V CA -1.844 60.503 62.300 0.078 0.000 0.830 239 V CB 0.931 32.819 31.823 0.109 0.000 1.012 239 V HN 0.612 nan 8.190 nan 0.000 0.452 240 P HA -0.001 nan 4.420 nan 0.000 0.265 240 P C 1.001 178.375 177.300 0.124 0.000 1.187 240 P CA 0.280 63.441 63.100 0.102 0.000 0.766 240 P CB 0.827 32.569 31.700 0.070 0.000 0.820 241 E N 2.805 123.080 120.200 0.126 0.000 2.058 241 E HA -0.288 4.059 4.350 -0.005 0.000 0.194 241 E C 1.237 177.926 176.600 0.150 0.000 0.997 241 E CA 1.245 57.742 56.400 0.163 0.000 0.801 241 E CB -0.080 29.707 29.700 0.144 0.000 0.746 241 E HN 0.381 nan 8.360 nan 0.000 0.450 242 E N 0.352 120.612 120.200 0.100 0.000 2.209 242 E HA -0.227 4.120 4.350 -0.005 0.000 0.196 242 E C 1.910 178.546 176.600 0.061 0.000 0.993 242 E CA 1.205 57.647 56.400 0.069 0.000 0.819 242 E CB -0.093 29.636 29.700 0.049 0.000 0.745 242 E HN 0.310 nan 8.360 nan 0.000 0.477 243 E N 0.923 121.167 120.200 0.074 0.000 2.047 243 E HA -0.085 4.263 4.350 -0.005 0.000 0.191 243 E C 2.062 178.707 176.600 0.074 0.000 0.987 243 E CA 0.781 57.221 56.400 0.068 0.000 0.799 243 E CB -0.290 29.455 29.700 0.076 0.000 0.752 243 E HN 0.232 nan 8.360 nan 0.000 0.449 244 I N -0.206 120.429 120.570 0.109 0.000 2.226 244 I HA -0.247 3.920 4.170 -0.005 0.000 0.245 244 I C 2.218 178.363 176.117 0.047 0.000 1.100 244 I CA 0.806 62.173 61.300 0.111 0.000 1.374 244 I CB -0.236 37.878 38.000 0.191 0.000 1.057 244 I HN 0.040 nan 8.210 nan 0.000 0.413 245 V N 1.117 121.048 119.914 0.029 0.000 2.343 245 V HA -0.309 3.809 4.120 -0.005 0.000 0.247 245 V C 2.760 178.829 176.094 -0.041 0.000 1.051 245 V CA 2.002 64.264 62.300 -0.065 0.000 1.036 245 V CB -1.064 30.717 31.823 -0.071 0.000 0.654 245 V HN 0.500 nan 8.190 nan 0.000 0.451 246 A N -0.064 122.751 122.820 -0.008 0.000 1.883 246 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 246 A C 2.218 179.797 177.584 -0.009 0.000 1.186 246 A CA 2.037 54.070 52.037 -0.006 0.000 0.624 246 A CB -0.628 18.377 19.000 0.008 0.000 0.822 246 A HN 0.514 nan 8.150 nan 0.000 0.444 247 L N -0.025 121.198 121.223 0.000 0.000 2.079 247 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 247 L C 2.958 179.816 176.870 -0.021 0.000 1.081 247 L CA 1.843 56.682 54.840 -0.002 0.000 0.752 247 L CB -1.060 41.007 42.059 0.014 0.000 0.896 247 L HN 0.679 nan 8.230 nan 0.000 0.433 248 T N -2.999 111.533 114.554 -0.037 0.000 2.929 248 T HA -0.175 4.172 4.350 -0.005 0.000 0.271 248 T C 1.672 176.341 174.700 -0.050 0.000 1.085 248 T CA 1.060 63.126 62.100 -0.056 0.000 1.125 248 T CB -0.147 68.672 68.868 -0.081 0.000 0.874 248 T HN 0.358 nan 8.240 nan 0.000 0.494 249 K N 0.777 121.152 120.400 -0.041 0.000 2.284 249 K HA 0.097 4.415 4.320 -0.005 0.000 0.198 249 K C 2.406 178.991 176.600 -0.025 0.000 1.048 249 K CA 0.981 57.247 56.287 -0.035 0.000 0.987 249 K CB 0.216 32.697 32.500 -0.033 0.000 0.800 249 K HN 0.708 nan 8.250 nan 0.000 0.486 250 E N 0.677 120.866 120.200 -0.019 0.000 2.290 250 E HA 0.087 4.434 4.350 -0.005 0.000 0.197 250 E C 0.443 177.037 176.600 -0.010 0.000 0.948 250 E CA -0.105 56.288 56.400 -0.012 0.000 0.895 250 E CB 0.046 29.743 29.700 -0.006 0.000 0.865 250 E HN 0.045 nan 8.360 nan 0.000 0.486 251 L N 3.350 124.565 121.223 -0.013 0.000 2.452 251 L HA 0.269 4.606 4.340 -0.005 0.000 0.267 251 L C -1.814 175.047 176.870 -0.016 0.000 1.188 251 L CA -1.988 52.845 54.840 -0.011 0.000 0.821 251 L CB 0.061 42.113 42.059 -0.012 0.000 1.102 251 L HN 0.042 nan 8.230 nan 0.000 0.470 252 P HA 0.122 nan 4.420 nan 0.000 0.279 252 P C -1.077 176.214 177.300 -0.015 0.000 1.276 252 P CA -0.606 62.489 63.100 -0.009 0.000 0.801 252 P CB 0.851 32.551 31.700 0.001 0.000 1.127 253 E N 0.744 120.937 120.200 -0.012 0.000 2.313 253 E HA 0.155 4.502 4.350 -0.005 0.000 0.272 253 E C -1.448 175.162 176.600 0.016 0.000 1.038 253 E CA -1.946 54.447 56.400 -0.013 0.000 0.863 253 E CB 0.906 30.600 29.700 -0.011 0.000 1.060 253 E HN 0.289 nan 8.360 nan 0.000 0.402 254 P HA 0.077 nan 4.420 nan 0.000 0.255 254 P C 0.185 177.450 177.300 -0.059 0.000 1.248 254 P CA 0.205 63.312 63.100 0.012 0.000 0.807 254 P CB 0.520 32.306 31.700 0.143 0.000 1.150 255 E N 2.071 122.259 120.200 -0.020 0.000 2.147 255 E HA -0.210 4.138 4.350 -0.005 0.000 0.199 255 E C 1.700 178.248 176.600 -0.087 0.000 1.005 255 E CA 1.782 58.164 56.400 -0.030 0.000 0.810 255 E CB -0.731 28.968 29.700 -0.001 0.000 0.736 255 E HN 0.453 nan 8.360 nan 0.000 0.460 256 N N 0.363 119.006 118.700 -0.095 0.000 2.494 256 N HA -0.082 4.655 4.740 -0.005 0.000 0.182 256 N C 1.466 176.866 175.510 -0.183 0.000 1.076 256 N CA 0.642 53.626 53.050 -0.110 0.000 0.908 256 N CB -0.326 38.114 38.487 -0.079 0.000 0.967 256 N HN 0.260 nan 8.380 nan 0.000 0.449 257 I N 0.729 121.126 120.570 -0.289 0.000 2.163 257 I HA -0.086 4.081 4.170 -0.005 0.000 0.240 257 I C -0.610 175.189 176.117 -0.530 0.000 1.081 257 I CA 0.926 61.962 61.300 -0.439 0.000 1.353 257 I CB -1.312 36.295 38.000 -0.654 0.000 1.054 257 I HN 0.072 nan 8.210 nan 0.000 0.407 258 P HA -0.153 nan 4.420 nan 0.000 0.216 258 P C 1.839 178.987 177.300 -0.255 0.000 1.150 258 P CA 1.331 64.193 63.100 -0.397 0.000 0.837 258 P CB 0.001 31.580 31.700 -0.202 0.000 0.786 259 I N -0.244 120.216 120.570 -0.184 0.000 2.179 259 I HA -0.200 3.967 4.170 -0.005 0.000 0.242 259 I C 2.227 178.275 176.117 -0.115 0.000 1.088 259 I CA 1.752 62.984 61.300 -0.113 0.000 1.357 259 I CB -1.874 36.089 38.000 -0.061 0.000 1.051 259 I HN -0.078 nan 8.210 nan 0.000 0.409 260 A N 0.890 123.622 122.820 -0.147 0.000 1.933 260 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 260 A C 2.375 179.870 177.584 -0.149 0.000 1.175 260 A CA 1.337 53.310 52.037 -0.106 0.000 0.628 260 A CB -0.701 18.250 19.000 -0.082 0.000 0.814 260 A HN 0.393 nan 8.150 nan 0.000 0.444 261 I N -0.538 119.808 120.570 -0.374 0.000 2.252 261 I HA -0.222 3.946 4.170 -0.005 0.000 0.245 261 I C 2.316 178.201 176.117 -0.386 0.000 1.102 261 I CA 0.896 61.839 61.300 -0.595 0.000 1.385 261 I CB -0.297 37.238 38.000 -0.776 0.000 1.064 261 I HN 0.285 nan 8.210 nan 0.000 0.414 262 L N 0.013 121.073 121.223 -0.271 0.000 2.079 262 L HA -0.281 4.056 4.340 -0.005 0.000 0.210 262 L C 2.784 179.581 176.870 -0.122 0.000 1.081 262 L CA 1.362 56.081 54.840 -0.200 0.000 0.752 262 L CB -0.882 41.017 42.059 -0.268 0.000 0.896 262 L HN 0.428 nan 8.230 nan 0.000 0.433 263 H N -0.638 118.352 119.070 -0.135 0.000 2.357 263 H HA -0.228 4.325 4.556 -0.004 0.000 0.301 263 H C 2.408 177.685 175.328 -0.085 0.000 1.082 263 H CA 2.077 58.091 56.048 -0.056 0.000 1.342 263 H CB -0.101 29.642 29.762 -0.031 0.000 1.389 263 H HN 0.484 nan 8.280 nan 0.000 0.511 264 C N 0.700 120.015 119.300 0.025 0.000 2.429 264 C HA -0.051 4.407 4.460 -0.005 0.000 0.277 264 C C 2.981 177.847 174.990 -0.207 0.000 1.262 264 C CA 0.777 59.795 59.018 0.000 0.000 1.733 264 C CB -1.301 26.520 27.740 0.135 0.000 2.010 264 C HN 0.530 nan 8.230 nan 0.000 0.483 265 L N -0.801 120.140 121.223 -0.470 0.000 2.102 265 L HA 0.114 4.451 4.340 -0.005 0.000 0.202 265 L C 1.922 178.282 176.870 -0.849 0.000 1.076 265 L CA 1.366 55.696 54.840 -0.849 0.000 0.761 265 L CB -0.598 40.503 42.059 -1.597 0.000 0.921 265 L HN 0.221 nan 8.230 nan 0.000 0.444 266 F N -1.388 118.433 119.950 -0.214 0.000 2.678 266 F HA 0.256 4.780 4.527 -0.004 0.000 0.305 266 F C 1.686 177.444 175.800 -0.070 0.000 1.090 266 F CA 0.060 57.982 58.000 -0.131 0.000 1.272 266 F CB -0.031 38.896 39.000 -0.122 0.000 1.060 266 F HN -0.090 nan 8.300 nan 0.000 0.576 267 I N -1.101 119.426 120.570 -0.072 0.000 3.739 267 I HA 0.015 4.182 4.170 -0.005 0.000 0.272 267 I C 1.655 177.657 176.117 -0.192 0.000 1.167 267 I CA 0.426 61.632 61.300 -0.158 0.000 1.386 267 I CB 0.229 37.992 38.000 -0.395 0.000 1.490 267 I HN -0.165 nan 8.210 nan 0.000 0.452 268 D N 1.133 121.374 120.400 -0.265 0.000 2.289 268 D HA 0.010 4.647 4.640 -0.005 0.000 0.207 268 D C 1.351 177.614 176.300 -0.062 0.000 0.966 268 D CA 1.111 55.035 54.000 -0.128 0.000 0.868 268 D CB 0.171 40.933 40.800 -0.063 0.000 0.943 268 D HN 0.340 nan 8.370 nan 0.000 0.514 269 G N -0.026 108.730 108.800 -0.072 0.000 2.295 269 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.287 269 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.287 269 G C 1.113 175.995 174.900 -0.029 0.000 1.055 269 G CA 0.670 45.751 45.100 -0.031 0.000 0.922 269 G HN 0.543 nan 8.290 nan 0.000 0.503 270 A N -0.380 122.416 122.820 -0.040 0.000 2.076 270 A HA 0.090 4.408 4.320 -0.005 0.000 0.220 270 A C 2.563 180.197 177.584 0.082 0.000 1.160 270 A CA 2.624 54.676 52.037 0.024 0.000 0.653 270 A CB -0.545 18.467 19.000 0.020 0.000 0.801 270 A HN 1.669 nan 8.150 nan 0.000 0.455 271 T N -4.732 109.834 114.554 0.020 0.000 3.088 271 T HA 0.186 4.533 4.350 -0.005 0.000 0.259 271 T C 1.038 175.677 174.700 -0.100 0.000 1.122 271 T CA 0.818 62.948 62.100 0.051 0.000 1.095 271 T CB 0.032 68.921 68.868 0.034 0.000 0.930 271 T HN 0.214 nan 8.240 nan 0.000 0.508 272 M N 1.451 120.958 119.600 -0.154 0.000 2.410 272 M HA 0.316 4.793 4.480 -0.005 0.000 0.376 272 M C 1.368 177.492 176.300 -0.293 0.000 1.051 272 M CA 0.101 55.220 55.300 -0.302 0.000 0.949 272 M CB 0.439 32.939 32.600 -0.166 0.000 1.577 272 M HN 0.441 nan 8.290 nan 0.000 0.560 273 S N -0.191 115.402 115.700 -0.179 0.000 2.593 273 S HA 0.113 4.580 4.470 -0.005 0.000 0.217 273 S C 0.222 174.803 174.600 -0.031 0.000 0.966 273 S CA -0.289 57.869 58.200 -0.069 0.000 0.914 273 S CB -0.583 62.632 63.200 0.025 0.000 0.776 273 S HN 0.456 nan 8.310 nan 0.000 0.523 274 Y N -0.951 119.274 120.300 -0.125 0.000 2.605 274 Y HA 0.821 5.369 4.550 -0.004 0.000 0.343 274 Y C -0.991 174.772 175.900 -0.229 0.000 1.036 274 Y CA -1.694 56.323 58.100 -0.138 0.000 1.065 274 Y CB 0.666 39.058 38.460 -0.113 0.000 1.288 274 Y HN -0.162 nan 8.280 nan 0.000 0.481 275 D N 1.115 121.502 120.400 -0.022 0.000 2.217 275 D HA 0.275 4.912 4.640 -0.005 0.000 0.248 275 D C -0.778 175.534 176.300 0.020 0.000 1.008 275 D CA -0.258 53.655 54.000 -0.145 0.000 0.914 275 D CB 1.407 42.182 40.800 -0.043 0.000 1.182 275 D HN 0.359 nan 8.370 nan 0.000 0.451 276 F N 1.031 121.064 119.950 0.138 0.000 2.553 276 F HA 0.092 4.616 4.527 -0.005 0.000 0.356 276 F C 1.567 177.428 175.800 0.101 0.000 1.142 276 F CA 0.172 58.263 58.000 0.151 0.000 1.322 276 F CB 0.360 39.417 39.000 0.094 0.000 1.126 276 F HN -0.129 nan 8.300 nan 0.000 0.599 277 K N 1.726 122.308 120.400 0.304 0.000 2.109 277 K HA 0.152 4.470 4.320 -0.005 0.000 0.243 277 K C 1.068 177.747 176.600 0.132 0.000 1.006 277 K CA -0.814 55.571 56.287 0.163 0.000 0.917 277 K CB 0.800 33.366 32.500 0.110 0.000 1.081 277 K HN 0.475 nan 8.250 nan 0.000 0.468 278 E N 1.130 121.380 120.200 0.084 0.000 2.070 278 E HA -0.202 4.146 4.350 -0.005 0.000 0.197 278 E C 0.959 177.583 176.600 0.041 0.000 1.004 278 E CA 1.511 57.945 56.400 0.057 0.000 0.805 278 E CB -0.099 29.625 29.700 0.040 0.000 0.744 278 E HN 0.458 nan 8.360 nan 0.000 0.451 279 N N 1.375 120.100 118.700 0.043 0.000 2.398 279 N HA -0.027 4.710 4.740 -0.005 0.000 0.188 279 N C -0.131 175.396 175.510 0.029 0.000 1.122 279 N CA 0.196 53.263 53.050 0.027 0.000 0.866 279 N CB 0.165 38.668 38.487 0.027 0.000 0.970 279 N HN 0.111 nan 8.380 nan 0.000 0.462 280 D N 0.488 120.920 120.400 0.052 0.000 2.382 280 D HA 0.120 4.758 4.640 -0.005 0.000 0.240 280 D C 0.048 176.326 176.300 -0.037 0.000 1.146 280 D CA 0.254 54.285 54.000 0.052 0.000 0.897 280 D CB 1.688 42.580 40.800 0.154 0.000 1.197 280 D HN -0.253 nan 8.370 nan 0.000 0.432 281 V N 2.071 121.958 119.914 -0.045 0.000 2.483 281 V HA 0.136 4.253 4.120 -0.005 0.000 0.297 281 V C 0.040 176.070 176.094 -0.107 0.000 1.027 281 V CA -0.765 61.486 62.300 -0.081 0.000 0.855 281 V CB 1.915 33.729 31.823 -0.014 0.000 0.995 281 V HN 0.380 nan 8.190 nan 0.000 0.424 282 E N 3.285 123.344 120.200 -0.235 0.000 2.115 282 E HA 0.454 4.801 4.350 -0.005 0.000 0.282 282 E C 0.929 177.509 176.600 -0.034 0.000 0.987 282 E CA 0.055 56.331 56.400 -0.207 0.000 0.797 282 E CB 1.986 31.405 29.700 -0.468 0.000 1.086 282 E HN 0.766 nan 8.360 nan 0.000 0.397 283 A N 3.670 126.566 122.820 0.127 0.000 1.948 283 A HA -0.230 4.087 4.320 -0.005 0.000 0.220 283 A C 2.052 179.744 177.584 0.180 0.000 1.177 283 A CA 2.174 54.330 52.037 0.197 0.000 0.636 283 A CB -0.529 18.672 19.000 0.336 0.000 0.815 283 A HN 0.674 nan 8.150 nan 0.000 0.449 284 S N -0.226 115.552 115.700 0.130 0.000 2.469 284 S HA -0.147 4.320 4.470 -0.005 0.000 0.238 284 S C 1.711 176.392 174.600 0.136 0.000 0.998 284 S CA 1.867 60.196 58.200 0.214 0.000 0.957 284 S CB -1.196 62.080 63.200 0.126 0.000 0.764 284 S HN 0.852 nan 8.310 nan 0.000 0.514 285 T N -0.715 113.857 114.554 0.030 0.000 3.100 285 T HA 0.309 4.656 4.350 -0.005 0.000 0.253 285 T C 1.571 176.219 174.700 -0.086 0.000 1.118 285 T CA 0.121 62.209 62.100 -0.020 0.000 1.058 285 T CB -0.466 68.367 68.868 -0.058 0.000 0.953 285 T HN 0.393 nan 8.240 nan 0.000 0.515 286 L N -0.889 120.223 121.223 -0.186 0.000 2.131 286 L HA 0.214 4.552 4.340 -0.005 0.000 0.206 286 L C 0.014 176.477 176.870 -0.679 0.000 1.087 286 L CA 0.590 55.107 54.840 -0.538 0.000 0.767 286 L CB -0.062 41.430 42.059 -0.946 0.000 0.917 286 L HN 0.288 nan 8.230 nan 0.000 0.441 287 Y N -0.663 119.695 120.300 0.098 0.000 2.363 287 Y HA 0.288 4.835 4.550 -0.005 0.000 0.325 287 Y C -1.633 174.287 175.900 0.034 0.000 0.984 287 Y CA -3.075 55.040 58.100 0.026 0.000 1.248 287 Y CB 0.300 38.719 38.460 -0.068 0.000 1.116 287 Y HN -0.137 nan 8.280 nan 0.000 0.470 288 P HA -0.169 nan 4.420 nan 0.000 0.228 288 P C 0.723 178.073 177.300 0.083 0.000 1.151 288 P CA 1.346 64.501 63.100 0.093 0.000 0.770 288 P CB 0.507 32.244 31.700 0.062 0.000 0.786 289 E N -0.071 120.179 120.200 0.083 0.000 2.474 289 E HA 0.052 4.400 4.350 -0.005 0.000 0.194 289 E C 0.505 177.114 176.600 0.016 0.000 1.041 289 E CA 0.185 56.605 56.400 0.034 0.000 0.874 289 E CB -0.199 29.501 29.700 0.000 0.000 0.914 289 E HN 0.305 nan 8.360 nan 0.000 0.498 290 L N 0.654 121.907 121.223 0.050 0.000 2.283 290 L HA 0.549 4.886 4.340 -0.005 0.000 0.259 290 L C -0.668 176.291 176.870 0.148 0.000 1.027 290 L CA -1.323 53.529 54.840 0.020 0.000 0.828 290 L CB 1.890 43.848 42.059 -0.168 0.000 1.380 290 L HN -0.086 nan 8.230 nan 0.000 0.425 291 K N -0.245 120.253 120.400 0.163 0.000 2.587 291 K HA 0.525 4.842 4.320 -0.005 0.000 0.276 291 K C -1.616 175.099 176.600 0.192 0.000 0.956 291 K CA -0.566 55.861 56.287 0.234 0.000 0.857 291 K CB 0.859 33.462 32.500 0.171 0.000 1.431 291 K HN 0.166 nan 8.250 nan 0.000 0.420 292 F N 1.401 121.432 119.950 0.135 0.000 2.399 292 F HA 0.299 4.823 4.527 -0.005 0.000 0.342 292 F C 0.587 176.438 175.800 0.086 0.000 1.106 292 F CA 0.029 58.079 58.000 0.083 0.000 1.196 292 F CB 1.571 40.544 39.000 -0.046 0.000 1.163 292 F HN 0.466 nan 8.300 nan 0.000 0.547 293 T N 1.960 116.676 114.554 0.271 0.000 2.902 293 T HA 0.124 4.472 4.350 -0.005 0.000 0.301 293 T C 0.507 175.291 174.700 0.140 0.000 1.012 293 T CA -0.283 61.903 62.100 0.143 0.000 1.151 293 T CB 0.193 69.081 68.868 0.034 0.000 0.946 293 T HN 0.732 nan 8.240 nan 0.000 0.542 294 T N 0.812 115.420 114.554 0.090 0.000 2.788 294 T HA 0.376 4.724 4.350 -0.005 0.000 0.280 294 T C 1.693 176.426 174.700 0.056 0.000 0.984 294 T CA -0.897 61.249 62.100 0.076 0.000 0.972 294 T CB 0.439 69.344 68.868 0.061 0.000 1.039 294 T HN 0.444 nan 8.240 nan 0.000 0.530 295 I N 0.219 120.818 120.570 0.049 0.000 2.286 295 I HA -0.138 4.030 4.170 -0.005 0.000 0.248 295 I C 2.642 178.791 176.117 0.054 0.000 1.115 295 I CA 1.508 62.836 61.300 0.046 0.000 1.392 295 I CB -0.326 37.686 38.000 0.020 0.000 1.065 295 I HN 0.812 nan 8.210 nan 0.000 0.418 296 D N 0.808 121.238 120.400 0.051 0.000 2.117 296 D HA -0.181 4.456 4.640 -0.005 0.000 0.198 296 D C 1.949 178.285 176.300 0.061 0.000 0.982 296 D CA 1.242 55.279 54.000 0.061 0.000 0.828 296 D CB 0.136 40.967 40.800 0.051 0.000 0.967 296 D HN 0.424 nan 8.370 nan 0.000 0.464 297 E N 0.128 120.354 120.200 0.043 0.000 2.150 297 E HA -0.120 4.227 4.350 -0.005 0.000 0.193 297 E C 2.418 179.020 176.600 0.003 0.000 0.985 297 E CA 0.342 56.757 56.400 0.025 0.000 0.814 297 E CB 0.077 29.783 29.700 0.010 0.000 0.752 297 E HN 0.326 nan 8.360 nan 0.000 0.466 298 L N 0.594 121.822 121.223 0.007 0.000 2.056 298 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 298 L C 2.400 179.387 176.870 0.195 0.000 1.078 298 L CA 0.865 55.727 54.840 0.037 0.000 0.749 298 L CB -0.287 41.812 42.059 0.067 0.000 0.901 298 L HN 0.171 nan 8.230 nan 0.000 0.433 299 L N -0.632 120.689 121.223 0.163 0.000 2.083 299 L HA -0.216 4.122 4.340 -0.005 0.000 0.209 299 L C 2.166 179.200 176.870 0.274 0.000 1.083 299 L CA 0.948 55.945 54.840 0.261 0.000 0.752 299 L CB -0.653 41.572 42.059 0.275 0.000 0.899 299 L HN 0.300 nan 8.230 nan 0.000 0.433 300 D N 0.384 120.854 120.400 0.116 0.000 2.144 300 D HA -0.141 4.496 4.640 -0.005 0.000 0.199 300 D C 2.285 178.537 176.300 -0.080 0.000 0.984 300 D CA 1.193 55.162 54.000 -0.051 0.000 0.834 300 D CB -0.015 40.782 40.800 -0.005 0.000 0.955 300 D HN 0.320 nan 8.370 nan 0.000 0.465 301 I N -0.066 120.539 120.570 0.059 0.000 2.286 301 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 301 I C 1.876 178.015 176.117 0.037 0.000 1.115 301 I CA 0.776 62.103 61.300 0.045 0.000 1.392 301 I CB -0.169 37.818 38.000 -0.022 0.000 1.065 301 I HN -0.106 nan 8.210 nan 0.000 0.418 302 F N -0.214 119.780 119.950 0.074 0.000 2.604 302 F HA -0.088 4.436 4.527 -0.005 0.000 0.298 302 F C 2.103 178.040 175.800 0.229 0.000 1.131 302 F CA 0.729 58.807 58.000 0.131 0.000 1.457 302 F CB -0.225 38.792 39.000 0.028 0.000 1.095 302 F HN -0.169 nan 8.300 nan 0.000 0.574 303 V N -1.439 118.632 119.914 0.261 0.000 2.500 303 V HA -0.188 3.929 4.120 -0.005 0.000 0.243 303 V C 1.860 178.017 176.094 0.105 0.000 1.039 303 V CA 1.669 64.049 62.300 0.133 0.000 1.053 303 V CB -0.551 31.193 31.823 -0.131 0.000 0.695 303 V HN 0.332 nan 8.190 nan 0.000 0.463 304 H N -0.972 118.176 119.070 0.130 0.000 2.431 304 H HA 0.109 4.662 4.556 -0.005 0.000 0.295 304 H C 0.409 175.769 175.328 0.053 0.000 1.038 304 H CA 1.023 57.118 56.048 0.078 0.000 1.360 304 H CB 0.598 30.397 29.762 0.062 0.000 1.433 304 H HN 0.334 nan 8.280 nan 0.000 0.536 305 D N -0.047 120.435 120.400 0.137 0.000 3.036 305 D HA 0.076 4.714 4.640 -0.005 0.000 0.244 305 D C -2.839 173.425 176.300 -0.061 0.000 1.337 305 D CA -1.499 52.533 54.000 0.054 0.000 0.829 305 D CB 0.580 41.418 40.800 0.064 0.000 1.478 305 D HN -0.002 nan 8.370 nan 0.000 0.570 306 P HA 0.227 nan 4.420 nan 0.000 0.267 306 P C -2.388 174.738 177.300 -0.289 0.000 1.205 306 P CA -0.843 62.022 63.100 -0.392 0.000 0.765 306 P CB 0.452 32.074 31.700 -0.131 0.000 0.828 307 P HA 0.352 nan 4.420 nan 0.000 0.277 307 P C -2.654 174.632 177.300 -0.023 0.000 1.240 307 P CA -1.998 61.027 63.100 -0.126 0.000 0.798 307 P CB -0.519 31.152 31.700 -0.049 0.000 0.979 308 P HA 0.198 nan 4.420 nan 0.000 0.272 308 P C -2.084 175.231 177.300 0.025 0.000 1.223 308 P CA -0.993 62.102 63.100 -0.008 0.000 0.784 308 P CB -0.881 30.803 31.700 -0.025 0.000 0.923 309 P HA 0.313 nan 4.420 nan 0.000 0.274 309 P C -1.230 175.981 177.300 -0.149 0.000 1.237 309 P CA -0.082 62.971 63.100 -0.079 0.000 0.793 309 P CB 0.795 32.406 31.700 -0.148 0.000 0.977 310 A N 0.616 123.246 122.820 -0.318 0.000 2.527 310 A HA 0.647 4.964 4.320 -0.005 0.000 0.293 310 A C -0.919 176.325 177.584 -0.565 0.000 1.117 310 A CA -0.603 51.203 52.037 -0.385 0.000 0.723 310 A CB 1.546 20.257 19.000 -0.482 0.000 1.313 310 A HN 0.448 nan 8.150 nan 0.000 0.411 311 S N -0.103 115.415 115.700 -0.303 0.000 2.733 311 S HA 0.627 5.095 4.470 -0.005 0.000 0.294 311 S C 0.021 174.550 174.600 -0.119 0.000 1.149 311 S CA 0.132 58.231 58.200 -0.168 0.000 1.034 311 S CB 0.821 63.980 63.200 -0.069 0.000 1.015 311 S HN 1.956 nan 8.310 nan 0.000 0.486 312 A N 3.465 126.230 122.820 -0.091 0.000 2.429 312 A HA 0.661 4.978 4.320 -0.005 0.000 0.242 312 A C 0.636 177.811 177.584 -0.682 0.000 1.088 312 A CA 0.199 51.992 52.037 -0.408 0.000 0.784 312 A CB -0.131 18.510 19.000 -0.598 0.000 1.038 312 A HN 1.327 nan 8.150 nan 0.000 0.501 313 A N 0.252 122.709 122.820 -0.605 0.000 2.301 313 A HA 0.718 5.035 4.320 -0.005 0.000 0.312 313 A C -0.619 176.655 177.584 -0.518 0.000 1.182 313 A CA -0.256 51.523 52.037 -0.430 0.000 0.826 313 A CB 0.022 18.931 19.000 -0.152 0.000 1.134 313 A HN 0.629 nan 8.150 nan 0.000 0.501 314 F N 0.000 120.040 119.950 0.150 0.000 2.286 314 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 314 F CA 0.000 58.111 58.000 0.185 0.000 1.383 314 F CB 0.000 39.087 39.000 0.146 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574